6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide

C27H20N6O3 — CID 158257915

About 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide

6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 158257915) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 158257915
• Molecular Formula: C27H20N6O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.16
• IUPAC Name: 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)nc1
• InChI: InChI=1S/C27H20N6O3/c34-27(31-21-4-1-18(2-5-21)15-19-9-12-28-13-10-19)20-3-8-26(30-17-20)32-25-11-14-29-24-7-6-22(33(35)36)16-23(24)25/h1-14,16-17H,15H2,(H,31,34)(H,29,30,32)
• InChIKey: GXZNNYHZPFOJLV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide (CID 158257915) is 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)nc1.

What is the InChIKey of 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is GXZNNYHZPFOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c34-27(31-21-4-1-18(2-5-21)15-19-9-12-28-13-10-19)20-3-8-26(30-17-20)32-25-11-14-29-24-7-6-22(33(35)36)16-23(24)25/h1-14,16-17H,15H2,(H,31,34)(H,29,30,32).

What are the key properties of 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide?

6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 158257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).