1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline

C37H27N5 — CID 130393603

IUPAC1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline
SMILESC=C1C=CC=CN1c1nc(-c2cccc(-c3cc(-c4ccncc4)nc(-c4ccncc4)c3)c2)c2ccccc2c1C
InChIInChI=1S/C37H27N5/c1-25-8-5-6-21-42(25)37-26(2)32-11-3-4-12-33(32)36(41-37)30-10-7-9-29(22-30)31-23-34(27-13-17-38-18-14-27)40-35(24-31)28-15-19-39-20-16-28/h3-24H,1H2,2H3
InChIKeyFJUAVBRRUKRJKU-UHFFFAOYSA-N
MW541.66 g/mol
LogP8.80
Rot. Bonds5

About 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline

1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline (PubChem CID 130393603) has the molecular formula C37H27N5 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline.

Molecular Properties

Compound Name1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline
PubChem CID130393603
Molecular FormulaC37H27N5
Molecular Weight541.66 g/mol
Exact Mass541.23
IUPAC Name1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline
SMILESC=C1C=CC=CN1c1nc(-c2cccc(-c3cc(-c4ccncc4)nc(-c4ccncc4)c3)c2)c2ccccc2c1C
InChIInChI=1S/C37H27N5/c1-25-8-5-6-21-42(25)37-26(2)32-11-3-4-12-33(32)36(41-37)30-10-7-9-29(22-30)31-23-34(27-13-17-38-18-14-27)40-35(24-31)28-15-19-39-20-16-28/h3-24H,1H2,2H3
InChIKeyFJUAVBRRUKRJKU-UHFFFAOYSA-N
XLogP8.80
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline 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 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline?
The IUPAC name of 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline (CID 130393603) is 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline.
What is the SMILES notation for 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline?
The canonical SMILES for 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline is C=C1C=CC=CN1c1nc(-c2cccc(-c3cc(-c4ccncc4)nc(-c4ccncc4)c3)c2)c2ccccc2c1C.
What is the InChIKey of 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline?
The InChIKey is FJUAVBRRUKRJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N5/c1-25-8-5-6-21-42(25)37-26(2)32-11-3-4-12-33(32)36(41-37)30-10-7-9-29(22-30)31-23-34(27-13-17-38-18-14-27)40-35(24-31)28-15-19-39-20-16-28/h3-24H,1H2,2H3.
What are the key properties of 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline?
1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline has a molecular weight of 541.66 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-4-methyl-3-(2-methylidene-1-pyridinyl)isoquinoline is sourced from PubChem (CID 130393603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).