(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile

C14H22N2 — CID 134968037

IUPAC(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile
SMILESCC1C[C@@H]2CCCC3(C#N)CCC[C@@H](C1)N23
InChIInChI=1S/C14H22N2/c1-11-8-12-4-2-6-14(10-15)7-3-5-13(9-11)16(12)14/h11-13H,2-9H2,1H3/t11?,12-,13-,14?/m0/s1
InChIKeyAFFWOYNLFLMGMX-QPPOZKHWSA-N
MW218.34 g/mol
LogP3.09
Rot. Bonds

About (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile

(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile (PubChem CID 134968037) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile.

Molecular Properties

Compound Name(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile
PubChem CID134968037
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile
SMILESCC1C[C@@H]2CCCC3(C#N)CCC[C@@H](C1)N23
InChIInChI=1S/C14H22N2/c1-11-8-12-4-2-6-14(10-15)7-3-5-13(9-11)16(12)14/h11-13H,2-9H2,1H3/t11?,12-,13-,14?/m0/s1
InChIKeyAFFWOYNLFLMGMX-QPPOZKHWSA-N
XLogP3.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140985512
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
1-(cyclopropylamino)-3-(2,4-dimethylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 79625352
(3R)-1-fluoro-9-hydroxy-3-methyl-9-azabicyclo[3.3.1]nonane
CID 130291365
1-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylcyclohexane-1-carbonitrile
CID 79885659
3-(2,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79625508
1-methyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)piperidine-4-carbonitrile
CID 114392229
4-methyl-1-(methylamino)cycloheptane-1-carbonitrile
CID 65085150
3-(3,5-dimethylpiperidin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639233
1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile
CID 64516160
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile?
The IUPAC name of (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile (CID 134968037) is (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile.
What is the SMILES notation for (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile?
The canonical SMILES for (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile is CC1C[C@@H]2CCCC3(C#N)CCC[C@@H](C1)N23.
What is the InChIKey of (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile?
The InChIKey is AFFWOYNLFLMGMX-QPPOZKHWSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-8-12-4-2-6-14(10-15)7-3-5-13(9-11)16(12)14/h11-13H,2-9H2,1H3/t11?,12-,13-,14?/m0/s1.
What are the key properties of (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile?
(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile has a molecular weight of 218.34 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile is sourced from PubChem (CID 134968037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).