38M

3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one

Created:	2008-11-19
Last modified:	2011-06-04

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1 entries where 38M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	2
Bond Count	76
Aromatic Bond Count	12

2D diagram of 38M

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Chemical Component Summary
Name	3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	3-(3-chlorophenyl)-2-[(2S)-1-[(6S)-4,8-diazaspiro[5.5]undecan-4-yl]-1-oxo-hexan-2-yl]sulfanyl-quinazolin-4-one
Formula	C₂₉ H₃₅ Cl N₄ O₂ S
Molecular Weight	539.132
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)N4C(=O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)CCCC
SMILES	CACTVS	3.341	CCCC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C]5(CCCNC5)C4
SMILES	OpenEye OEToolkits	1.5.0	CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
Canonical SMILES	CACTVS	3.341	CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
InChI	InChI	1.03	InChI=1S/C29H35ClN4O2S/c1-2-3-13-25(27(36)33-17-8-15-29(20-33)14-7-16-31-19-29)37-28-32-24-12-5-4-11-23(24)26(35)34(28)22-10-6-9-21(30)18-22/h4-6,9-12,18,25,31H,2-3,7-8,13-17,19-20H2,1H3/t25-,29-/m0/s1
InChIKey	InChI	1.03	GMBUMIBZLYNLLU-SVEHJYQDSA-N

Related Resource References

Resource Name	Reference
PubChem	25134270

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