3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile

C21H33NO — CID 158127449

IUPAC3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@](C)(CCC#N)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H33NO/c1-14(2)16-7-8-17-15-6-9-19(23)21(4,11-5-13-22)18(15)10-12-20(16,17)3/h14-18H,5-12H2,1-4H3/t15-,16+,17-,18+,20+,21-/m0/s1
InChIKeyFSIXRSJXJMREQX-VQHSRYPXSA-N
MW315.50 g/mol
LogP5.37
Rot. Bonds3

About 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile

3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile (PubChem CID 158127449) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
PubChem CID158127449
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@](C)(CCC#N)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H33NO/c1-14(2)16-7-8-17-15-6-9-19(23)21(4,11-5-13-22)18(15)10-12-20(16,17)3/h14-18H,5-12H2,1-4H3/t15-,16+,17-,18+,20+,21-/m0/s1
InChIKeyFSIXRSJXJMREQX-VQHSRYPXSA-N
XLogP5.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile with MolForge

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Related Compounds

3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(3R)-3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]butanenitrile
CID 18660529
N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
CID 87226563
3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanenitrile
CID 22860439
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid
CID 10505237
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
10,13-dimethyl-17-propan-2-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 76584001
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
3-[(3S,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890888
4-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanenitrile
CID 175786449
3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890886

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The IUPAC name of 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile (CID 158127449) is 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile.
What is the SMILES notation for 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The canonical SMILES for 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile is CC(C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@](C)(CCC#N)[C@@H]3CC[C@]12C.
What is the InChIKey of 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The InChIKey is FSIXRSJXJMREQX-VQHSRYPXSA-N. The full InChI is InChI=1S/C21H33NO/c1-14(2)16-7-8-17-15-6-9-19(23)21(4,11-5-13-22)18(15)10-12-20(16,17)3/h14-18H,5-12H2,1-4H3/t15-,16+,17-,18+,20+,21-/m0/s1.
What are the key properties of 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile has a molecular weight of 315.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile is sourced from PubChem (CID 158127449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).