N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

C37H34N4O6 — CID 165086107

About N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 165086107) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 165086107
• Molecular Formula: C37H34N4O6
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCCCc3ccc4c(cnn4C)c3)cc2)cc1OC
• InChI: InChI=1S/C37H34N4O6/c1-41-30-17-14-24(18-25(30)22-38-41)9-5-4-8-23-12-15-26(16-13-23)39-36(43)28-19-33(45-2)34(46-3)20-29(28)40-37(44)35-21-31(42)27-10-6-7-11-32(27)47-35/h6-7,10-22H,4-5,8-9H2,1-3H3,(H,39,43)(H,40,44)
• InChIKey: VXWSBZXZSOBUEH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (CID 165086107) is N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCCCc3ccc4c(cnn4C)c3)cc2)cc1OC.

What is the InChIKey of N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

The InChIKey is VXWSBZXZSOBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6/c1-41-30-17-14-24(18-25(30)22-38-41)9-5-4-8-23-12-15-26(16-13-23)39-36(43)28-19-33(45-2)34(46-3)20-29(28)40-37(44)35-21-31(42)27-10-6-7-11-32(27)47-35/h6-7,10-22H,4-5,8-9H2,1-3H3,(H,39,43)(H,40,44).

What are the key properties of N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?

N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 630.70 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 165086107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).