N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide

C30H36N6O2 — CID 176547331

About N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide

N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide (PubChem CID 176547331) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
• PubChem CID: 176547331
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
• SMILES: C=C=C/C(=C(/CO)N(C)C)c1ccc2cnc(NC(=O)c3ccnc(N(C)C4CCN(C)CC4)c3)cc2c1
• InChI: InChI=1S/C30H36N6O2/c1-6-7-26(27(20-37)34(2)3)21-8-9-23-19-32-28(17-24(23)16-21)33-30(38)22-10-13-31-29(18-22)36(5)25-11-14-35(4)15-12-25/h7-10,13,16-19,25,37H,1,11-12,14-15,20H2,2-5H3,(H,32,33,38)/b27-26+
• InChIKey: SAMXWCHMNMVRPO-CYYJNZCTSA-N
• XLogP: 4.02
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide (CID 176547331) is N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide is C=C=C/C(=C(/CO)N(C)C)c1ccc2cnc(NC(=O)c3ccnc(N(C)C4CCN(C)CC4)c3)cc2c1.

What is the InChIKey of N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide?

The InChIKey is SAMXWCHMNMVRPO-CYYJNZCTSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-6-7-26(27(20-37)34(2)3)21-8-9-23-19-32-28(17-24(23)16-21)33-30(38)22-10-13-31-29(18-22)36(5)25-11-14-35(4)15-12-25/h7-10,13,16-19,25,37H,1,11-12,14-15,20H2,2-5H3,(H,32,33,38)/b27-26+.

What are the key properties of N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide?

N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 176547331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).