ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide

C29H33N7O4 — CID 171622697

About ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide

ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 171622697) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 171622697
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide
• SMILES: CC.COc1nccc(Nc2cncc3c([N+](=O)[O-])cccc23)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C27H27N7O4.C2H6/c1-32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-26(35)25-22(10-11-29-27(25)38-2)31-23-17-28-16-21-20(23)4-3-5-24(21)34(36)37;1-2/h3-11,16-17H,12-15H2,1-2H3,(H,29,31)(H,30,35);1-2H3
• InChIKey: IOKYJSLWKVGWBA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide?

The IUPAC name of ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide (CID 171622697) is ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide is CC.COc1nccc(Nc2cncc3c([N+](=O)[O-])cccc23)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide?

The InChIKey is IOKYJSLWKVGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4.C2H6/c1-32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-26(35)25-22(10-11-29-27(25)38-2)31-23-17-28-16-21-20(23)4-3-5-24(21)34(36)37;1-2/h3-11,16-17H,12-15H2,1-2H3,(H,29,31)(H,30,35);1-2H3.

What are the key properties of ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide?

ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(8-nitroisoquinolin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 171622697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).