N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine

C27H21N3 — CID 71033847

IUPACN-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine
SMILESc1ccc(-c2ccc(Nc3ncc(Cc4ccncc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H21N3/c1-2-6-21(7-3-1)22-10-12-24(13-11-22)30-27-26-9-5-4-8-25(26)23(19-29-27)18-20-14-16-28-17-15-20/h1-17,19H,18H2,(H,29,30)
InChIKeyUVLXJUOUMVUQTK-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.63
Rot. Bonds5

About N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine

N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine (PubChem CID 71033847) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine
PubChem CID71033847
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC NameN-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine
SMILESc1ccc(-c2ccc(Nc3ncc(Cc4ccncc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H21N3/c1-2-6-21(7-3-1)22-10-12-24(13-11-22)30-27-26-9-5-4-8-25(26)23(19-29-27)18-20-14-16-28-17-15-20/h1-17,19H,18H2,(H,29,30)
InChIKeyUVLXJUOUMVUQTK-UHFFFAOYSA-N
XLogP6.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine?
The IUPAC name of N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine (CID 71033847) is N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine is c1ccc(-c2ccc(Nc3ncc(Cc4ccncc4)c4ccccc34)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine?
The InChIKey is UVLXJUOUMVUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-2-6-21(7-3-1)22-10-12-24(13-11-22)30-27-26-9-5-4-8-25(26)23(19-29-27)18-20-14-16-28-17-15-20/h1-17,19H,18H2,(H,29,30).
What are the key properties of N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine?
N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine has a molecular weight of 387.49 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 71033847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).