7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C34H26N6O2 — CID 123730696

About 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide

7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 123730696) has the molecular formula C34H26N6O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• PubChem CID: 123730696
• Molecular Formula: C34H26N6O2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.21
• IUPAC Name: 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• SMILES: Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c(N)ncc12
• InChI: InChI=1S/C34H26N6O2/c1-21-13-18-37-31-27(21)20-38-32(35)30(31)33(41)39-22(2)28-19-25-8-6-7-24(12-11-23-14-16-36-17-15-23)29(25)34(42)40(28)26-9-4-3-5-10-26/h3-10,13-20,22H,1-2H3,(H2,35,38)(H,39,41)
• InChIKey: GZLGFZMZPUOHOA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The IUPAC name of 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 123730696) is 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide is Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c(N)ncc12.

What is the InChIKey of 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The InChIKey is GZLGFZMZPUOHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O2/c1-21-13-18-37-31-27(21)20-38-32(35)30(31)33(41)39-22(2)28-19-25-8-6-7-24(12-11-23-14-16-36-17-15-23)29(25)34(42)40(28)26-9-4-3-5-10-26/h3-10,13-20,22H,1-2H3,(H2,35,38)(H,39,41).

What are the key properties of 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 123730696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).