WRI

(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine

Created:	2023-10-10
Last modified:	2024-03-13

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1 entries where WRI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	17

2D diagram of WRI

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Chemical Component Summary
Name	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Systematic Name (OpenEye OEToolkits)	7-[(5~{S})-5-azanyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-4-methyl-quinolin-2-amine
Formula	C₂₁ H₂₃ N₃
Molecular Weight	317.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N)c4c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CCCC4)N)N
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C@H](CCCC4)N)N
InChI	InChI	1.06	InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKey	InChI	1.06	GORDHKJSCQTIOT-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	170984295

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