1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile

C16H24N2O — CID 60718273

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3CCCCC3C2)CCCC1
InChIInChI=1S/C16H24N2O/c17-12-16(8-3-4-9-16)15(19)18-10-7-13-5-1-2-6-14(13)11-18/h13-14H,1-11H2
InChIKeyLXSVSOOTZUCSBS-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.11
Rot. Bonds1

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile (PubChem CID 60718273) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
PubChem CID60718273
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3CCCCC3C2)CCCC1
InChIInChI=1S/C16H24N2O/c17-12-16(8-3-4-9-16)15(19)18-10-7-13-5-1-2-6-14(13)11-18/h13-14H,1-11H2
InChIKeyLXSVSOOTZUCSBS-UHFFFAOYSA-N
XLogP3.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
1-(3-azabicyclo[3.2.0]heptane-3-carbonyl)cyclopropane-1-carbonitrile
CID 164651159
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811
1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114797597
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
CID 65466572
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
1-(3-methoxypyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 103533305
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 63516166
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-(3,4-dihydroxypyrrolidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 106669285

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile (CID 60718273) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile is N#CC1(C(=O)N2CCC3CCCCC3C2)CCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile?
The InChIKey is LXSVSOOTZUCSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c17-12-16(8-3-4-9-16)15(19)18-10-7-13-5-1-2-6-14(13)11-18/h13-14H,1-11H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 60718273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).