2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide

C32H37N7O4 — CID 20690955

About 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide

2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide (PubChem CID 20690955) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide
• PubChem CID: 20690955
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide
• SMILES: Cc1nc2ccncc2cc1C(=O)N/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2c(c1)CC(C)O2
• InChI: InChI=1S/C32H37N7O4/c1-20-15-22-16-24(8-9-28(22)43-20)35-32(37-30(41)25-17-23-18-33-11-10-26(23)34-21(25)2)36-27-7-3-4-14-39(31(27)42)19-29(40)38-12-5-6-13-38/h8-11,16-18,20,27H,3-7,12-15,19H2,1-2H3,(H2,35,36,37,41)
• InChIKey: RNXOKKXBNLBALA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 129.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide?

The IUPAC name of 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide (CID 20690955) is 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide is Cc1nc2ccncc2cc1C(=O)N/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2c(c1)CC(C)O2.

What is the InChIKey of 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide?

The InChIKey is RNXOKKXBNLBALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-20-15-22-16-24(8-9-28(22)43-20)35-32(37-30(41)25-17-23-18-33-11-10-26(23)34-21(25)2)36-27-7-3-4-14-39(31(27)42)19-29(40)38-12-5-6-13-38/h8-11,16-18,20,27H,3-7,12-15,19H2,1-2H3,(H2,35,36,37,41).

What are the key properties of 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide?

2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 20690955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).