2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C28H31N3 — CID 164880706

IUPAC2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCN(C(C3=CCCC=C3)c3ccccc3)CC1)C2
InChIInChI=1S/C28H31N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-5,7-12,19,27-28H,2,6,13-18,21H2
InChIKeyGXBDVEFAKGFSKJ-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.40
Rot. Bonds4

About 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 164880706) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID164880706
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC Name2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCN(C(C3=CCCC=C3)c3ccccc3)CC1)C2
InChIInChI=1S/C28H31N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-5,7-12,19,27-28H,2,6,13-18,21H2
InChIKeyGXBDVEFAKGFSKJ-UHFFFAOYSA-N
XLogP5.40
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile 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 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 164880706) is 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is N#Cc1ccc2c(c1)CCN(C1CCN(C(C3=CCCC=C3)c3ccccc3)CC1)C2.
What is the InChIKey of 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is GXBDVEFAKGFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-5,7-12,19,27-28H,2,6,13-18,21H2.
What are the key properties of 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 409.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 164880706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).