(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one

C18H29NO2 — CID 102363946

IUPAC(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CCN4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C18H29NO2/c1-17-8-6-15-13(14(17)3-4-16(17)21)7-10-19-11-12(20)5-9-18(15,19)2/h12-15,20H,3-11H2,1-2H3/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyISRJCXPXIGSKGU-OZINRZGZSA-N
MW291.43 g/mol
LogP2.62
Rot. Bonds

About (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one

(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one (PubChem CID 102363946) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one.

Molecular Properties

Compound Name(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one
PubChem CID102363946
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CCN4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C18H29NO2/c1-17-8-6-15-13(14(17)3-4-16(17)21)7-10-19-11-12(20)5-9-18(15,19)2/h12-15,20H,3-11H2,1-2H3/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyISRJCXPXIGSKGU-OZINRZGZSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one with MolForge

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Related Compounds

(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione
CID 57385148
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
CID 58356492
CID 58356492
(3S,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346935

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one?
The IUPAC name of (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one (CID 102363946) is (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one.
What is the SMILES notation for (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one?
The canonical SMILES for (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one is C[C@]12CC[C@H]3[C@@H](CCN4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O.
What is the InChIKey of (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one?
The InChIKey is ISRJCXPXIGSKGU-OZINRZGZSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17-8-6-15-13(14(17)3-4-16(17)21)7-10-19-11-12(20)5-9-18(15,19)2/h12-15,20H,3-11H2,1-2H3/t12-,13-,14-,15-,17-,18+/m0/s1.
What are the key properties of (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one?
(3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one has a molecular weight of 291.43 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,8S,10aR,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-3,3a,3b,4,5,7,8,9,10,10b,11,12-dodecahydro-2H-indeno[5,4-a]quinolizin-1-one is sourced from PubChem (CID 102363946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).