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

C15H22N2O — CID 78994544

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3CCCCC3C2)CCC1
InChIInChI=1S/C15H22N2O/c16-11-15(7-3-8-15)14(18)17-9-6-12-4-1-2-5-13(12)10-17/h12-13H,1-10H2
InChIKeyZAORMDZZEPLQBQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.72
Rot. Bonds1

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 78994544) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
PubChem CID78994544
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3CCCCC3C2)CCC1
InChIInChI=1S/C15H22N2O/c16-11-15(7-3-8-15)14(18)17-9-6-12-4-1-2-5-13(12)10-17/h12-13H,1-10H2
InChIKeyZAORMDZZEPLQBQ-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
1-(3-azabicyclo[3.2.0]heptane-3-carbonyl)cyclopropane-1-carbonitrile
CID 164651159
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
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-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
CID 65466572
1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114797597
ethane;1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 144937315
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 63516166
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile (CID 78994544) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile is N#CC1(C(=O)N2CCC3CCCCC3C2)CCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is ZAORMDZZEPLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c16-11-15(7-3-8-15)14(18)17-9-6-12-4-1-2-5-13(12)10-17/h12-13H,1-10H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.72, 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)cyclobutane-1-carbonitrile is sourced from PubChem (CID 78994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).