N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

C30H24N6O2 — CID 118220606

About N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 118220606) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 118220606
• Molecular Formula: C30H24N6O2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: N#Cc1ccc(=O)n(Cc2ccc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2)c1
• InChI: InChI=1S/C30H24N6O2/c31-16-23-6-8-28(37)36(19-23)18-21-3-1-20(2-4-21)14-26-15-25(10-11-33-26)30(38)35-17-22-5-7-27-24(13-22)9-12-34-29(27)32/h1-13,15,19H,14,17-18H2,(H2,32,34)(H,35,38)
• InChIKey: TXGSUDPDSXWIAH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 118220606) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is N#Cc1ccc(=O)n(Cc2ccc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2)c1.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is TXGSUDPDSXWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2/c31-16-23-6-8-28(37)36(19-23)18-21-3-1-20(2-4-21)14-26-15-25(10-11-33-26)30(38)35-17-22-5-7-27-24(13-22)9-12-34-29(27)32/h1-13,15,19H,14,17-18H2,(H2,32,34)(H,35,38).

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118220606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).