benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate

C31H31N7O6S — CID 156637179

IUPACbenzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCCS(=O)(=O)c1cccc2c1nc(N[C@@H]1CN(C(=O)OCc3ccccc3)CCNC1=O)n1nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C31H31N7O6S/c1-3-45(41,42)25-11-7-10-23-26(25)34-30(38-28(23)35-27(36-38)21-12-14-22(43-2)15-13-21)33-24-18-37(17-16-32-29(24)39)31(40)44-19-20-8-5-4-6-9-20/h4-15,24H,3,16-19H2,1-2H3,(H,32,39)(H,33,34)/t24-/m1/s1
InChIKeyVDVYFAOLXLBGMM-XMMPIXPASA-N
MW629.70 g/mol
LogP3.30
Rot. Bonds8

About benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate

benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 156637179) has the molecular formula C31H31N7O6S and a molecular weight of 629.70 g/mol. Its IUPAC name is benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID156637179
Molecular FormulaC31H31N7O6S
Molecular Weight629.70 g/mol
Exact Mass629.21
IUPAC Namebenzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCCS(=O)(=O)c1cccc2c1nc(N[C@@H]1CN(C(=O)OCc3ccccc3)CCNC1=O)n1nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C31H31N7O6S/c1-3-45(41,42)25-11-7-10-23-26(25)34-30(38-28(23)35-27(36-38)21-12-14-22(43-2)15-13-21)33-24-18-37(17-16-32-29(24)39)31(40)44-19-20-8-5-4-6-9-20/h4-15,24H,3,16-19H2,1-2H3,(H,32,39)(H,33,34)/t24-/m1/s1
InChIKeyVDVYFAOLXLBGMM-XMMPIXPASA-N
XLogP3.30
TPSA157.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate (CID 156637179) is benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate is CCS(=O)(=O)c1cccc2c1nc(N[C@@H]1CN(C(=O)OCc3ccccc3)CCNC1=O)n1nc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is VDVYFAOLXLBGMM-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31N7O6S/c1-3-45(41,42)25-11-7-10-23-26(25)34-30(38-28(23)35-27(36-38)21-12-14-22(43-2)15-13-21)33-24-18-37(17-16-32-29(24)39)31(40)44-19-20-8-5-4-6-9-20/h4-15,24H,3,16-19H2,1-2H3,(H,32,39)(H,33,34)/t24-/m1/s1.
What are the key properties of benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate?
benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 629.70 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 156637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).