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

C36H35N5O4 — CID 10555571

About N-(4-methoxyphenyl)-2-[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-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 10555571) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[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-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 10555571
• Molecular Formula: C36H35N5O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-(4-methoxyphenyl)-2-[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(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C36H35N5O4/c1-24(2)40(26-18-20-27(45-4)21-19-26)34(42)23-39-32-16-10-11-17-33(32)41(25-12-6-5-7-13-25)36(44)29(35(39)43)22-30-28-14-8-9-15-31(28)38(3)37-30/h5-21,24,29H,22-23H2,1-4H3
• InChIKey: VQXCMRAQZMSGPR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 87.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	5.89
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-[(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-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (CID 10555571) is N-(4-methoxyphenyl)-2-[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-[(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-[(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(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.

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

The InChIKey is VQXCMRAQZMSGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-24(2)40(26-18-20-27(45-4)21-19-26)34(42)23-39-32-16-10-11-17-33(32)41(25-12-6-5-7-13-25)36(44)29(35(39)43)22-30-28-14-8-9-15-31(28)38(3)37-30/h5-21,24,29H,22-23H2,1-4H3.

What are the key properties of N-(4-methoxyphenyl)-2-[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-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 601.71 g/mol, XLogP of 5.89, 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-[(1-methylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10555571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).