4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

C27H22N4 — CID 144706411

IUPAC4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCc1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N4/c1-19-14-21(16-28-15-19)25-18-31-27(30-17-22-10-5-6-13-29-22)26-23(11-7-12-24(25)26)20-8-3-2-4-9-20/h2-16,18H,17H2,1H3,(H,30,31)
InChIKeyZSBHZVDLVIZRLL-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.28
Rot. Bonds5

About 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (PubChem CID 144706411) has the molecular formula C27H22N4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
PubChem CID144706411
Molecular FormulaC27H22N4
Molecular Weight402.50 g/mol
Exact Mass402.18
IUPAC Name4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCc1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N4/c1-19-14-21(16-28-15-19)25-18-31-27(30-17-22-10-5-6-13-29-22)26-23(11-7-12-24(25)26)20-8-3-2-4-9-20/h2-16,18H,17H2,1H3,(H,30,31)
InChIKeyZSBHZVDLVIZRLL-UHFFFAOYSA-N
XLogP6.28
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The IUPAC name of 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (CID 144706411) is 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is Cc1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The InChIKey is ZSBHZVDLVIZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4/c1-19-14-21(16-28-15-19)25-18-31-27(30-17-22-10-5-6-13-29-22)26-23(11-7-12-24(25)26)20-8-3-2-4-9-20/h2-16,18H,17H2,1H3,(H,30,31).
What are the key properties of 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine has a molecular weight of 402.50 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 144706411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).