N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide

C34H43N9O3 — CID 170575781

About N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide

N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide (PubChem CID 170575781) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide
• PubChem CID: 170575781
• Molecular Formula: C34H43N9O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide
• SMILES: CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C=O)n(C)c3)cn2)cc1.[H]/N=C(\N)CCCCNC(=O)c1cc(NC)cn1C
• InChI: InChI=1S/C22H22N4O2.C12H21N5O/c1-25(2)20-10-5-16(6-11-20)4-8-18-9-7-17(13-23-18)22(28)24-19-12-21(15-27)26(3)14-19;1-15-9-7-10(17(2)8-9)12(18)16-6-4-3-5-11(13)14/h4-15H,1-3H3,(H,24,28);7-8,15H,3-6H2,1-2H3,(H3,13,14)(H,16,18)/b8-4+
• InChIKey: SUZNFYXLCLHKGE-ZFXMFRGYSA-N
• XLogP: 4.62
• TPSA: 163.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The IUPAC name of N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide (CID 170575781) is N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The canonical SMILES for N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide is CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C=O)n(C)c3)cn2)cc1.[H]/N=C(\N)CCCCNC(=O)c1cc(NC)cn1C.

What is the InChIKey of N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The InChIKey is SUZNFYXLCLHKGE-ZFXMFRGYSA-N. The full InChI is InChI=1S/C22H22N4O2.C12H21N5O/c1-25(2)20-10-5-16(6-11-20)4-8-18-9-7-17(13-23-18)22(28)24-19-12-21(15-27)26(3)14-19;1-15-9-7-10(17(2)8-9)12(18)16-6-4-3-5-11(13)14/h4-15H,1-3H3,(H,24,28);7-8,15H,3-6H2,1-2H3,(H3,13,14)(H,16,18)/b8-4+;.

What are the key properties of N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide?

N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide has a molecular weight of 625.78 g/mol, XLogP of 4.62, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-5-iminopentyl)-1-methyl-4-(methylamino)pyrrole-2-carboxamide;6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 170575781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).