N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine

C37H29N5O — CID 134223928

IUPACN-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)c1nc(-c2cccnc2)cc(-c2cccc(-c3ccc4cccc(OCc5ccccc5)c4n3)c2)n1
InChIInChI=1S/C37H29N5O/c1-26(10-8-20-38-2)37-41-33(23-34(42-37)31-16-9-21-39-24-31)30-15-6-14-29(22-30)32-19-18-28-13-7-17-35(36(28)40-32)43-25-27-11-4-3-5-12-27/h3-24H,2,25H2,1H3/b20-8-,26-10+
InChIKeyZQPWEKIXIFYIKT-JFLKIKBVSA-N
MW559.67 g/mol
LogP8.62
Rot. Bonds9

About N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine (PubChem CID 134223928) has the molecular formula C37H29N5O and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine
PubChem CID134223928
Molecular FormulaC37H29N5O
Molecular Weight559.67 g/mol
Exact Mass559.24
IUPAC NameN-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)c1nc(-c2cccnc2)cc(-c2cccc(-c3ccc4cccc(OCc5ccccc5)c4n3)c2)n1
InChIInChI=1S/C37H29N5O/c1-26(10-8-20-38-2)37-41-33(23-34(42-37)31-16-9-21-39-24-31)30-15-6-14-29(22-30)32-19-18-28-13-7-17-35(36(28)40-32)43-25-27-11-4-3-5-12-27/h3-24H,2,25H2,1H3/b20-8-,26-10+
InChIKeyZQPWEKIXIFYIKT-JFLKIKBVSA-N
XLogP8.62
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine 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 N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine (CID 134223928) is N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine is C=N/C=C\C=C(/C)c1nc(-c2cccnc2)cc(-c2cccc(-c3ccc4cccc(OCc5ccccc5)c4n3)c2)n1.
What is the InChIKey of N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine?
The InChIKey is ZQPWEKIXIFYIKT-JFLKIKBVSA-N. The full InChI is InChI=1S/C37H29N5O/c1-26(10-8-20-38-2)37-41-33(23-34(42-37)31-16-9-21-39-24-31)30-15-6-14-29(22-30)32-19-18-28-13-7-17-35(36(28)40-32)43-25-27-11-4-3-5-12-27/h3-24H,2,25H2,1H3/b20-8-,26-10+.
What are the key properties of N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine has a molecular weight of 559.67 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[4-[3-(8-phenylmethoxyquinolin-2-yl)phenyl]-6-pyridin-3-ylpyrimidin-2-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 134223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).