6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide

C32H37N7O5 — CID 20691076

About 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide

6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (PubChem CID 20691076) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
• PubChem CID: 20691076
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCC4)nc3)ccc2o1
• InChI: InChI=1S/C32H37N7O5/c1-21-17-23-18-24(9-11-27(23)44-21)34-32(36-29(41)22-8-10-25(33-19-22)30(42)38-15-6-16-38)35-26-7-2-3-14-39(31(26)43)20-28(40)37-12-4-5-13-37/h8-11,17-19,26H,2-7,12-16,20H2,1H3,(H2,34,35,36,41)
• InChIKey: UBLCVQOHDZMPIN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 140.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.18
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 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide?

The IUPAC name of 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (CID 20691076) is 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N4CCC4)nc3)ccc2o1.

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

The InChIKey is UBLCVQOHDZMPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-21-17-23-18-24(9-11-27(23)44-21)34-32(36-29(41)22-8-10-25(33-19-22)30(42)38-15-6-16-38)35-26-7-2-3-14-39(31(26)43)20-28(40)37-12-4-5-13-37/h8-11,17-19,26H,2-7,12-16,20H2,1H3,(H2,34,35,36,41).

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

6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 20691076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).