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

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 Name: 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
• Molecular Formula: C₃₁H₃₁N₇O₆S
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.21
• IUPAC Name: 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
• SMILES: CCS(=O)(=O)c1cccc2c1nc(N[C@@H]1CN(C(=O)OCc3ccccc3)CCNC1=O)n1nc(-c3ccc(OC)cc3)nc21
• InChI: 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
• InChIKey: VDVYFAOLXLBGMM-XMMPIXPASA-N
• XLogP: 3.30
• TPSA: 157.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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).

Sources

• PubChem CID 156637179 — identifiers, structure, computed properties (public domain)

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