3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile

C17H29N3 — CID 79625800

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(N2CCC3CCCCC3C2)C1
InChIInChI=1S/C17H29N3/c1-19-17(13-18)9-4-7-16(11-17)20-10-8-14-5-2-3-6-15(14)12-20/h14-16,19H,2-12H2,1H3
InChIKeyPJKXRMVGWXDSTA-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.92
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79625800) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79625800
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(N2CCC3CCCCC3C2)C1
InChIInChI=1S/C17H29N3/c1-19-17(13-18)9-4-7-16(11-17)20-10-8-14-5-2-3-6-15(14)12-20/h14-16,19H,2-12H2,1H3
InChIKeyPJKXRMVGWXDSTA-UHFFFAOYSA-N
XLogP2.92
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[3-(dimethylamino)pyrrolidin-1-yl]-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625138
3-(2-cyclopentylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625200
3-(3-methoxy-4-methylpiperidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 102966154
1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625510
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 115561389
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 102727930
1-(methylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625593
1-(methylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]cyclopentane-1-carbonitrile
CID 79639086
1-(methylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 79639682
3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625900
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625083
3-(3-methylpiperidin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625038

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile (CID 79625800) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(N2CCC3CCCCC3C2)C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is PJKXRMVGWXDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-19-17(13-18)9-4-7-16(11-17)20-10-8-14-5-2-3-6-15(14)12-20/h14-16,19H,2-12H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 275.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).