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

C21H23N3 — CID 71044147

IUPAC4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
SMILESC1=CC(C2=CC(C3=CCNC=C3)CC(C3=CC=NCC3)=C2)CC=N1
InChIInChI=1S/C21H23N3/c1-7-22-8-2-16(1)19-13-20(17-3-9-23-10-4-17)15-21(14-19)18-5-11-24-12-6-18/h1-3,5,7,9-11,13,15,17,19,22H,4,6,8,12,14H2
InChIKeyNRHDYINXITZOPR-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.91
Rot. Bonds3

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

4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine (PubChem CID 71044147) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
PubChem CID71044147
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
SMILESC1=CC(C2=CC(C3=CCNC=C3)CC(C3=CC=NCC3)=C2)CC=N1
InChIInChI=1S/C21H23N3/c1-7-22-8-2-16(1)19-13-20(17-3-9-23-10-4-17)15-21(14-19)18-5-11-24-12-6-18/h1-3,5,7,9-11,13,15,17,19,22H,4,6,8,12,14H2
InChIKeyNRHDYINXITZOPR-UHFFFAOYSA-N
XLogP3.91
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The IUPAC name of 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine (CID 71044147) is 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine.
What is the SMILES notation for 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The canonical SMILES for 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine is C1=CC(C2=CC(C3=CCNC=C3)CC(C3=CC=NCC3)=C2)CC=N1.
What is the InChIKey of 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The InChIKey is NRHDYINXITZOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-7-22-8-2-16(1)19-13-20(17-3-9-23-10-4-17)15-21(14-19)18-5-11-24-12-6-18/h1-3,5,7,9-11,13,15,17,19,22H,4,6,8,12,14H2.
What are the key properties of 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine has a molecular weight of 317.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2-dihydropyridin-4-yl)-5-(2,3-dihydropyridin-4-yl)cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine is sourced from PubChem (CID 71044147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).