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

C22H33NO — CID 139065420

IUPAC(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
SMILESC=CCN1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H33NO/c1-4-13-23-14-5-6-20-18-8-7-16-15-17(24)9-11-21(16,2)19(18)10-12-22(20,23)3/h4,15,18-20H,1,5-14H2,2-3H3/t18-,19+,20+,21+,22+/m1/s1
InChIKeyRFLYTLGIUFXZKU-FXTUREPZSA-N
MW327.51 g/mol
LogP4.76
Rot. Bonds2

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

(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one (PubChem CID 139065420) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one.

Molecular Properties

Compound Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
PubChem CID139065420
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
SMILESC=CCN1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H33NO/c1-4-13-23-14-5-6-20-18-8-7-16-15-17(24)9-11-21(16,2)19(18)10-12-22(20,23)3/h4,15,18-20H,1,5-14H2,2-3H3/t18-,19+,20+,21+,22+/m1/s1
InChIKeyRFLYTLGIUFXZKU-FXTUREPZSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
(8R,9R,10R,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124921630
(8R,9R,10S,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125028473
(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
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67025761
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66886606
(8R,9R,10R,13S,14S)-17-ethenyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70601580
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one?
The IUPAC name of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one (CID 139065420) is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one.
What is the SMILES notation for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one?
The canonical SMILES for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one is C=CCN1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one?
The InChIKey is RFLYTLGIUFXZKU-FXTUREPZSA-N. The full InChI is InChI=1S/C22H33NO/c1-4-13-23-14-5-6-20-18-8-7-16-15-17(24)9-11-21(16,2)19(18)10-12-22(20,23)3/h4,15,18-20H,1,5-14H2,2-3H3/t18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one?
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one has a molecular weight of 327.51 g/mol, XLogP of 4.76, 2 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)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one is sourced from PubChem (CID 139065420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).