5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide

C30H36N8O4 — CID 20691153

About 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide

5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide (PubChem CID 20691153) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
• PubChem CID: 20691153
• Molecular Formula: C30H36N8O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.29
• IUPAC Name: 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
• SMILES: CN(C)C(=O)c1ccc(C(=O)N/C(=N\C2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2ccc3cc[nH]c3c2)cn1
• InChI: InChI=1S/C30H36N8O4/c1-36(2)28(41)23-11-9-21(18-32-23)27(40)35-30(33-22-10-8-20-12-13-31-25(20)17-22)34-24-7-3-4-16-38(29(24)42)19-26(39)37-14-5-6-15-37/h8-13,17-18,24,31H,3-7,14-16,19H2,1-2H3,(H2,33,34,35,40)
• InChIKey: FGRKFWMLHZAKQE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 143.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide (CID 20691153) is 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide is CN(C)C(=O)c1ccc(C(=O)N/C(=N\C2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2ccc3cc[nH]c3c2)cn1.

What is the InChIKey of 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The InChIKey is FGRKFWMLHZAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-36(2)28(41)23-11-9-21(18-32-23)27(40)35-30(33-22-10-8-20-12-13-31-25(20)17-22)34-24-7-3-4-16-38(29(24)42)19-26(39)37-14-5-6-15-37/h8-13,17-18,24,31H,3-7,14-16,19H2,1-2H3,(H2,33,34,35,40).

What are the key properties of 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide has a molecular weight of 572.67 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 20691153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).