3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine

C21H26N2 — CID 171074950

IUPAC3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine
SMILESC=C(C1=CCC(C#CC2=CC(C)CC=C2)C=N1)N1CCCCC1
InChIInChI=1S/C21H26N2/c1-17-7-6-8-19(15-17)9-10-20-11-12-21(22-16-20)18(2)23-13-4-3-5-14-23/h6,8,12,15-17,20H,2-5,7,11,13-14H2,1H3
InChIKeyOAKKSDCQXYGUKQ-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.49
Rot. Bonds2

About 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine

3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine (PubChem CID 171074950) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine
PubChem CID171074950
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine
SMILESC=C(C1=CCC(C#CC2=CC(C)CC=C2)C=N1)N1CCCCC1
InChIInChI=1S/C21H26N2/c1-17-7-6-8-19(15-17)9-10-20-11-12-21(22-16-20)18(2)23-13-4-3-5-14-23/h6,8,12,15-17,20H,2-5,7,11,13-14H2,1H3
InChIKeyOAKKSDCQXYGUKQ-UHFFFAOYSA-N
XLogP4.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dihydropyridin-4-ylmethyl)-4-(2-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 71047436
3,7-Dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
CID 91515650
Ethane;1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydropyridin-1-ium
CID 153586418
(5E)-2-[1-(2-methylpropyl)piperidin-4-yl]-5-[(2Z)-penta-2,4-dienylidene]-4H-pyridine
CID 166955028
1-Methyl-6-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydropyridin-1-ium
CID 153586419

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine?
The IUPAC name of 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine (CID 171074950) is 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine.
What is the SMILES notation for 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine?
The canonical SMILES for 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine is C=C(C1=CCC(C#CC2=CC(C)CC=C2)C=N1)N1CCCCC1.
What is the InChIKey of 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine?
The InChIKey is OAKKSDCQXYGUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-17-7-6-8-19(15-17)9-10-20-11-12-21(22-16-20)18(2)23-13-4-3-5-14-23/h6,8,12,15-17,20H,2-5,7,11,13-14H2,1H3.
What are the key properties of 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine?
3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine has a molecular weight of 306.45 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine is sourced from PubChem (CID 171074950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).