2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C31H37N5O3 — CID 138656131

About 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656131) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138656131
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(C)cc(-c3ccc4c(=O)n(CC(=O)NC)c(C)cc4c3)cc2N=C(N)C1
• InChI: InChI=1S/C31H37N5O3/c1-6-10-35(11-7-2)30(38)24-15-26-19(3)12-22(16-27(26)34-28(32)17-24)21-8-9-25-23(14-21)13-20(4)36(31(25)39)18-29(37)33-5/h8-9,12-16H,6-7,10-11,17-18H2,1-5H3,(H2,32,34)(H,33,37)
• InChIKey: SAKYNVIRAZBXNQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656131) is 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(C)cc(-c3ccc4c(=O)n(CC(=O)NC)c(C)cc4c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is SAKYNVIRAZBXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-6-10-35(11-7-2)30(38)24-15-26-19(3)12-22(16-27(26)34-28(32)17-24)21-8-9-25-23(14-21)13-20(4)36(31(25)39)18-29(37)33-5/h8-9,12-16H,6-7,10-11,17-18H2,1-5H3,(H2,32,34)(H,33,37).

What are the key properties of 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-methyl-8-[3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).