D4X

(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one

Created:	2019-07-03
Last modified:	2020-04-08

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1 entries where D4X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	3
Bond Count	46
Aromatic Bond Count	6

2D diagram of D4X

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Chemical Component Summary
Name	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula	C₁₇ H₂₃ N O₃
Molecular Weight	289.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)N2)O)O
Canonical SMILES	CACTVS	3.385	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)N2)O)O
InChI	InChI	1.03	InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
InChIKey	InChI	1.03	YKYWGEWGZHSEGR-GVXVVHGQSA-N

Related Resource References

Resource Name	Reference
PubChem	146018250

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