N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C36H38N8O3 — CID 170326031

About N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 170326031) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
• PubChem CID: 170326031
• Molecular Formula: C36H38N8O3
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.31
• IUPAC Name: N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CCCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C
• InChI: InChI=1S/C36H38N8O3/c1-43-23-29(19-31(43)35(46)39-17-7-3-4-10-33(37)38)42-36(47)32-20-28(22-44(32)2)41-34(45)26-15-13-24(14-16-26)11-12-25-18-27-8-5-6-9-30(27)40-21-25/h5-6,8-9,11-16,18-23H,3-4,7,10,17H2,1-2H3,(H3,37,38)(H,39,46)(H,41,45)(H,42,47)/b12-11+
• InChIKey: CJFUAGVPZWXMJF-VAWYXSNFSA-N
• XLogP: 5.81
• TPSA: 159.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The IUPAC name of N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 170326031) is N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is [H]/N=C(\N)CCCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C.

What is the InChIKey of N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The InChIKey is CJFUAGVPZWXMJF-VAWYXSNFSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-43-23-29(19-31(43)35(46)39-17-7-3-4-10-33(37)38)42-36(47)32-20-28(22-44(32)2)41-34(45)26-15-13-24(14-16-26)11-12-25-18-27-8-5-6-9-30(27)40-21-25/h5-6,8-9,11-16,18-23H,3-4,7,10,17H2,1-2H3,(H3,37,38)(H,39,46)(H,41,45)(H,42,47)/b12-11+.

What are the key properties of N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 630.75 g/mol, XLogP of 5.81, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).