ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

C34H33N3O4 — CID 70056991

About ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70056991) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70056991
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1C(=O)c2cc(C#CCCCC#N)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C34H33N3O4/c1-3-41-31(38)22-25(2)37-32(28-17-11-7-12-18-28)34(40)36(24-27-15-9-6-10-16-27)30-20-19-26(23-29(30)33(37)39)14-8-4-5-13-21-35/h6-7,9-12,15-20,23,25,32H,3-5,13,22,24H2,1-2H3
• InChIKey: ZHEBGQRGMXFNBV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70056991) is ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

What is the SMILES notation for ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The canonical SMILES for ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1C(=O)c2cc(C#CCCCC#N)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1.

What is the InChIKey of ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The InChIKey is ZHEBGQRGMXFNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-3-41-31(38)22-25(2)37-32(28-17-11-7-12-18-28)34(40)36(24-27-15-9-6-10-16-27)30-20-19-26(23-29(30)33(37)39)14-8-4-5-13-21-35/h6-7,9-12,15-20,23,25,32H,3-5,13,22,24H2,1-2H3.

What are the key properties of ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 547.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70056991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).