2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide

C31H37N7O6 — CID 20691364

IUPAC2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)[n+]([O-])c3)ccc2o1
InChIInChI=1S/C31H37N7O6/c1-20-16-22-17-23(10-12-26(22)44-20)32-31(34-28(40)21-9-11-25(38(43)18-21)30(42)35(2)3)33-24-8-4-5-15-37(29(24)41)19-27(39)36-13-6-7-14-36/h9-12,16-18,24H,4-8,13-15,19H2,1-3H3,(H2,32,33,34,40)
InChIKeyQZNLLZKPUJDWGO-UHFFFAOYSA-N
MW603.68 g/mol
LogP2.28
Rot. Bonds6

About 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide (PubChem CID 20691364) has the molecular formula C31H37N7O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide
PubChem CID20691364
Molecular FormulaC31H37N7O6
Molecular Weight603.68 g/mol
Exact Mass603.28
IUPAC Name2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)[n+]([O-])c3)ccc2o1
InChIInChI=1S/C31H37N7O6/c1-20-16-22-17-23(10-12-26(22)44-20)32-31(34-28(40)21-9-11-25(38(43)18-21)30(42)35(2)3)33-24-8-4-5-15-37(29(24)41)19-27(39)36-13-6-7-14-36/h9-12,16-18,24H,4-8,13-15,19H2,1-3H3,(H2,32,33,34,40)
InChIKeyQZNLLZKPUJDWGO-UHFFFAOYSA-N
XLogP2.28
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
CID 45488048
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide
CID 59969841
2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide
CID 20690957
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
1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea
CID 20690988
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
CID 20690950
1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705
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
N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 20691206
2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide
CID 59969715

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide (CID 20691364) is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)[n+]([O-])c3)ccc2o1.
What is the InChIKey of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide?
The InChIKey is QZNLLZKPUJDWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O6/c1-20-16-22-17-23(10-12-26(22)44-20)32-31(34-28(40)21-9-11-25(38(43)18-21)30(42)35(2)3)33-24-8-4-5-15-37(29(24)41)19-27(39)36-13-6-7-14-36/h9-12,16-18,24H,4-8,13-15,19H2,1-3H3,(H2,32,33,34,40).
What are the key properties of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide?
2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide has a molecular weight of 603.68 g/mol, XLogP of 2.28, 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'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide is sourced from PubChem (CID 20691364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).