N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C36H41N5O5 — CID 178019408

About N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 178019408) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 178019408
• Molecular Formula: C36H41N5O5
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.31
• IUPAC Name: N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: CC(CCN)CCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1
• InChI: InChI=1S/C36H41N5O5/c1-23(14-16-37)2-13-34(43)40-17-15-26-18-29(9-7-28(26)21-40)38-35(44)25-5-3-24(4-6-25)20-41(30-10-11-30)36(45)27-8-12-31-32(19-27)46-22-33(42)39-31/h3-9,12,18-19,23,30H,2,10-11,13-17,20-22,37H2,1H3,(H,38,44)(H,39,42)
• InChIKey: CJTIXKQNIPQZHP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 178019408) is N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(CCN)CCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1.

What is the InChIKey of N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is CJTIXKQNIPQZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-23(14-16-37)2-13-34(43)40-17-15-26-18-29(9-7-28(26)21-40)38-35(44)25-5-3-24(4-6-25)20-41(30-10-11-30)36(45)27-8-12-31-32(19-27)46-22-33(42)39-31/h3-9,12,18-19,23,30H,2,10-11,13-17,20-22,37H2,1H3,(H,38,44)(H,39,42).

What are the key properties of N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 623.75 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-(6-amino-4-methylhexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 178019408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).