4TH

(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one

Created:	2015-05-22
Last modified:	2015-07-29

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1 entries where 4TH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	2
Bond Count	78
Aromatic Bond Count	24

2D diagram of 4TH

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Chemical Component Summary
Name	(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
Systematic Name (OpenEye OEToolkits)	(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
Formula	C₃₃ H₃₄ Cl N₃ O₃
Molecular Weight	556.094
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
SMILES	CACTVS	3.385	CC[CH](C)Oc1cc2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
SMILES	OpenEye OEToolkits	1.9.2	CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
Canonical SMILES	CACTVS	3.385	CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
InChI	InChI	1.03	InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
InChIKey	InChI	1.03	RNOXGLRIZIHGIA-NBLPZQPVSA-N

Related Resource References

Resource Name	Reference
PubChem	58437867
ChEMBL	CHEMBL3601317

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