N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide

C27H27N7O4 — CID 156524101

About N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide

N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide (PubChem CID 156524101) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide
• PubChem CID: 156524101
• Molecular Formula: C27H27N7O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide
• SMILES: COc1cc2c(N)nccc2cc1CNC(=O)c1cn2c(n1)CNc1cc(CN3CCOC3=O)ccc1C2
• InChI: InChI=1S/C27H27N7O4/c1-37-23-10-20-17(4-5-29-25(20)28)9-19(23)11-31-26(35)22-15-34-14-18-3-2-16(13-33-6-7-38-27(33)36)8-21(18)30-12-24(34)32-22/h2-5,8-10,15,30H,6-7,11-14H2,1H3,(H2,28,29)(H,31,35)
• InChIKey: OFUCMPODWBPFNV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide?

The IUPAC name of N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide (CID 156524101) is N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide.

What is the SMILES notation for N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide?

The canonical SMILES for N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide is COc1cc2c(N)nccc2cc1CNC(=O)c1cn2c(n1)CNc1cc(CN3CCOC3=O)ccc1C2.

What is the InChIKey of N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide?

The InChIKey is OFUCMPODWBPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-37-23-10-20-17(4-5-29-25(20)28)9-19(23)11-31-26(35)22-15-34-14-18-3-2-16(13-33-6-7-38-27(33)36)8-21(18)30-12-24(34)32-22/h2-5,8-10,15,30H,6-7,11-14H2,1H3,(H2,28,29)(H,31,35).

What are the key properties of N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide?

N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-7-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 156524101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).