2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

C32H39N7O5 — CID 20691360

About 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (PubChem CID 20691360) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
• PubChem CID: 20691360
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1
• InChI: InChI=1S/C32H39N7O5/c1-20-8-7-15-39(20)28(40)19-38-14-6-5-9-26(31(38)43)35-32(34-24-11-13-27-23(17-24)16-21(2)44-27)36-29(41)22-10-12-25(33-18-22)30(42)37(3)4/h10-13,16-18,20,26H,5-9,14-15,19H2,1-4H3,(H2,34,35,36,41)
• InChIKey: UFAQDCRJTDPPLJ-UHFFFAOYSA-N
• XLogP: 3.43
• 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	601.71
LogP ≤ 5	3.43
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-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (CID 20691360) is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The canonical SMILES for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4C)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.

What is the InChIKey of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The InChIKey is UFAQDCRJTDPPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-20-8-7-15-39(20)28(40)19-38-14-6-5-9-26(31(38)43)35-32(34-24-11-13-27-23(17-24)16-21(2)44-27)36-29(41)22-10-12-25(33-18-22)30(42)37(3)4/h10-13,16-18,20,26H,5-9,14-15,19H2,1-4H3,(H2,34,35,36,41).

What are the key properties of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide has a molecular weight of 601.71 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 20691360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).