N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C35H37N5O4 — CID 178019466

About N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 178019466) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 178019466
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NCCCCCCc1cc2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2cn1
• InChI: InChI=1S/C35H37N5O4/c36-16-4-2-1-3-5-28-17-25-10-12-29(18-27(25)20-37-28)38-34(42)24-8-6-23(7-9-24)21-40(30-13-14-30)35(43)26-11-15-31-32(19-26)44-22-33(41)39-31/h6-12,15,17-20,30H,1-5,13-14,16,21-22,36H2,(H,38,42)(H,39,41)
• InChIKey: CUIAGQQWTZKCPC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 178019466) is N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCCCCCCc1cc2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2cn1.

What is the InChIKey of N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is CUIAGQQWTZKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c36-16-4-2-1-3-5-28-17-25-10-12-29(18-27(25)20-37-28)38-34(42)24-8-6-23(7-9-24)21-40(30-13-14-30)35(43)26-11-15-31-32(19-26)44-22-33(41)39-31/h6-12,15,17-20,30H,1-5,13-14,16,21-22,36H2,(H,38,42)(H,39,41).

What are the key properties of N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 178019466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).