(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one

C19H29NO — CID 131884181

IUPAC(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h12,15-17,20H,3-11H2,1-2H3/t15-,16+,17+,18+,19+/m1/s1
InChIKeyHYUTYRXYVVDGMI-BCYZHJNNSA-N
MW287.45 g/mol
LogP3.86
Rot. Bonds

About (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one

(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one (PubChem CID 131884181) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one.

Molecular Properties

Compound Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one
PubChem CID131884181
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h12,15-17,20H,3-11H2,1-2H3/t15-,16+,17+,18+,19+/m1/s1
InChIKeyHYUTYRXYVVDGMI-BCYZHJNNSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13R,14S)-13-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 151656457
13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77236714
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757
1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174830136
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one?
The IUPAC name of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one (CID 131884181) is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one.
What is the SMILES notation for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one?
The canonical SMILES for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)NCCC[C@@H]12.
What is the InChIKey of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one?
The InChIKey is HYUTYRXYVVDGMI-BCYZHJNNSA-N. The full InChI is InChI=1S/C19H29NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h12,15-17,20H,3-11H2,1-2H3/t15-,16+,17+,18+,19+/m1/s1.
What are the key properties of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one?
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one has a molecular weight of 287.45 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one is sourced from PubChem (CID 131884181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).