N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide

C37H37N5O4 — CID 10793883

About N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide

N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 10793883) has the molecular formula C37H37N5O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 10793883
• Molecular Formula: C37H37N5O4
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C37H37N5O4/c1-25(2)41(27-19-21-28(46-5)22-20-27)34(43)24-40-32-17-11-12-18-33(32)42(26-13-7-6-8-14-26)36(45)37(3,35(40)44)23-30-29-15-9-10-16-31(29)39(4)38-30/h6-22,25H,23-24H2,1-5H3
• InChIKey: IRRPCAFDQVDMNP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 87.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (CID 10793883) is N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is IRRPCAFDQVDMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4/c1-25(2)41(27-19-21-28(46-5)22-20-27)34(43)24-40-32-17-11-12-18-33(32)42(26-13-7-6-8-14-26)36(45)37(3,35(40)44)23-30-29-15-9-10-16-31(29)39(4)38-30/h6-22,25H,23-24H2,1-5H3.

What are the key properties of N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?

N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 615.73 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[3-methyl-3-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10793883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).