(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile

C21H28N2O — CID 66574323

IUPAC(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile
SMILESCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C#N)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28N2O/c1-20-10-8-14(13-22)12-15(20)4-5-16-17(20)9-11-21(2)18(16)6-7-19(24)23(21)3/h4,12,16-18H,5-11H2,1-3H3/t16-,17+,18+,20+,21+/m1/s1
InChIKeyGDFGKYRSIUMPCQ-JOTVOLILSA-N
MW324.47 g/mol
LogP4.22
Rot. Bonds

About (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile

(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile (PubChem CID 66574323) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile.

Molecular Properties

Compound Name(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile
PubChem CID66574323
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile
SMILESCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C#N)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28N2O/c1-20-10-8-14(13-22)12-15(20)4-5-16-17(20)9-11-21(2)18(16)6-7-19(24)23(21)3/h4,12,16-18H,5-11H2,1-3H3/t16-,17+,18+,20+,21+/m1/s1
InChIKeyGDFGKYRSIUMPCQ-JOTVOLILSA-N
XLogP4.22
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile with MolForge

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Related Compounds

(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid
CID 66573464
(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129209317
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
2-[(8R,9R,10S,13S,14S)-13-methyl-3,17-dioxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]acetonitrile
CID 57211179
1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one
CID 11090831
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile?
The IUPAC name of (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile (CID 66574323) is (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile.
What is the SMILES notation for (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile?
The canonical SMILES for (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile is CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C#N)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile?
The InChIKey is GDFGKYRSIUMPCQ-JOTVOLILSA-N. The full InChI is InChI=1S/C21H28N2O/c1-20-10-8-14(13-22)12-15(20)4-5-16-17(20)9-11-21(2)18(16)6-7-19(24)23(21)3/h4,12,16-18H,5-11H2,1-3H3/t16-,17+,18+,20+,21+/m1/s1.
What are the key properties of (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile?
(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile has a molecular weight of 324.47 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile is sourced from PubChem (CID 66574323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).