3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine

C28H29ClN2 — CID 89001217

IUPAC3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
SMILESClC1=CC(C2C=CC=C(C3=CN=CCC3)C2)=CC(C2=CCCC(C3=CC=CNC3)=C2)C1
InChIInChI=1S/C28H29ClN2/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25/h1,4-5,7-8,10-12,14-16,18,22,27,31H,2-3,6,9,13,17,19H2
InChIKeyKRGLQUYCTYDJEI-UHFFFAOYSA-N
MW429.01 g/mol
LogP7.00
Rot. Bonds4

About 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine

3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine (PubChem CID 89001217) has the molecular formula C28H29ClN2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
PubChem CID89001217
Molecular FormulaC28H29ClN2
Molecular Weight429.01 g/mol
Exact Mass428.20
IUPAC Name3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
SMILESClC1=CC(C2C=CC=C(C3=CN=CCC3)C2)=CC(C2=CCCC(C3=CC=CNC3)=C2)C1
InChIInChI=1S/C28H29ClN2/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25/h1,4-5,7-8,10-12,14-16,18,22,27,31H,2-3,6,9,13,17,19H2
InChIKeyKRGLQUYCTYDJEI-UHFFFAOYSA-N
XLogP7.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine 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 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The IUPAC name of 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine (CID 89001217) is 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine.
What is the SMILES notation for 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The canonical SMILES for 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine is ClC1=CC(C2C=CC=C(C3=CN=CCC3)C2)=CC(C2=CCCC(C3=CC=CNC3)=C2)C1.
What is the InChIKey of 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The InChIKey is KRGLQUYCTYDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25/h1,4-5,7-8,10-12,14-16,18,22,27,31H,2-3,6,9,13,17,19H2.
What are the key properties of 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine has a molecular weight of 429.01 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-chloro-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine is sourced from PubChem (CID 89001217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).