4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile

C16H21N3 — CID 63885765

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C16H21N3/c17-10-16-9-13(5-7-18-16)11-19-8-6-14-3-1-2-4-15(14)12-19/h5,7,9,14-15H,1-4,6,8,11-12H2
InChIKeyXQNCMTQRXKZJRX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.97
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile (PubChem CID 63885765) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
PubChem CID63885765
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C16H21N3/c17-10-16-9-13(5-7-18-16)11-19-8-6-14-3-1-2-4-15(14)12-19/h5,7,9,14-15H,1-4,6,8,11-12H2
InChIKeyXQNCMTQRXKZJRX-UHFFFAOYSA-N
XLogP2.97
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-aminopiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63882954
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)pyridine-2-carbonitrile
CID 79932272
4-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 103533479
4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 112703461
4-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448856
4-[(2-cyano-4-pyridinyl)methyl]morpholine-2-carbonitrile
CID 79674868
4-[(3,5-dimethylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63885183
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
4-(3-azaspiro[5.5]undecan-3-ylmethyl)pyridine-2-carbonitrile
CID 63886161
4-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carbonitrile
CID 63885388
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 63885775

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile (CID 63885765) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile is N#Cc1cc(CN2CCC3CCCCC3C2)ccn1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile?
The InChIKey is XQNCMTQRXKZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-10-16-9-13(5-7-18-16)11-19-8-6-14-3-1-2-4-15(14)12-19/h5,7,9,14-15H,1-4,6,8,11-12H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 63885765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).