5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine

C17H24N2 — CID 118548947

IUPAC5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine
SMILESCC1=CC(C2C=CC(CN3CCCC3)=CC2)CN=C1
InChIInChI=1S/C17H24N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-11,16-17H,2-3,7-9,12-13H2,1H3
InChIKeyGKWQIXLZPQTLDO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.23
Rot. Bonds3

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

5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine (PubChem CID 118548947) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine
PubChem CID118548947
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine
SMILESCC1=CC(C2C=CC(CN3CCCC3)=CC2)CN=C1
InChIInChI=1S/C17H24N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-11,16-17H,2-3,7-9,12-13H2,1H3
InChIKeyGKWQIXLZPQTLDO-UHFFFAOYSA-N
XLogP3.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine?
The IUPAC name of 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine (CID 118548947) is 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine.
What is the SMILES notation for 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine?
The canonical SMILES for 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine is CC1=CC(C2C=CC(CN3CCCC3)=CC2)CN=C1.
What is the InChIKey of 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine?
The InChIKey is GKWQIXLZPQTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-11,16-17H,2-3,7-9,12-13H2,1H3.
What are the key properties of 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine?
5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine has a molecular weight of 256.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydropyridine is sourced from PubChem (CID 118548947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).