(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione

C34H42N2O4 — CID 52941780

IUPAC(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione
SMILESC[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIInChI=1S/2C17H21NO2/c2*1-17-8-6-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)7-9-18(11)15/h10,14H,2-9H2,1H3;6,10,13-14H,2-5,7-9H2,1H3/t14?,17-;13-,14?,17-/m00/s1
InChIKeyXYYYIKGTCDHCLS-OYNKKDFWSA-N
MW542.72 g/mol
LogP5.80
Rot. Bonds

About (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione

(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione (PubChem CID 52941780) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione.

Molecular Properties

Compound Name(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione
PubChem CID52941780
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione
SMILESC[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIInChI=1S/2C17H21NO2/c2*1-17-8-6-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)7-9-18(11)15/h10,14H,2-9H2,1H3;6,10,13-14H,2-5,7-9H2,1H3/t14?,17-;13-,14?,17-/m00/s1
InChIKeyXYYYIKGTCDHCLS-OYNKKDFWSA-N
XLogP5.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione with MolForge

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Related Compounds

(1S,3bS,12aS)-1-hydroxy-12a-methyl-1,2,3,3a,3b,4,5,8,9,12-decahydroindeno[5,4-f]quinolizin-7-one
CID 52947845
(3aR)-3a,6-dimethyl-1,2,4,5,9,10,10a,11,11a,11b-decahydrocyclopenta[a]anthracene-3,8-dione
CID 18635341
(8S,10R,13S,14S)-10-[2-(2-hydroxyethylsulfanyl)ethyl]-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10785642
(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 23645041
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(8S,10R,13S,14S)-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 54235745
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(10S,13S)-10,13-dimethyl-4-sulfanylidene-1,2,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91928731
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(6aS)-6a-methyl-1,2,4,5,6,8,9,9a-octahydrocyclopenta[f]quinoline-3,7-dione
CID 10536868
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378

Frequently Asked Questions

What is the IUPAC name of (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione?
The IUPAC name of (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione (CID 52941780) is (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione.
What is the SMILES notation for (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione?
The canonical SMILES for (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione is C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O.
What is the InChIKey of (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione?
The InChIKey is XYYYIKGTCDHCLS-OYNKKDFWSA-N. The full InChI is InChI=1S/2C17H21NO2/c2*1-17-8-6-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)7-9-18(11)15/h10,14H,2-9H2,1H3;6,10,13-14H,2-5,7-9H2,1H3/t14?,17-;13-,14?,17-/m00/s1.
What are the key properties of (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione?
(12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione has a molecular weight of 542.72 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-12a-methyl-3,3a,4,5,8,9,11,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione;(3bS,12aS)-12a-methyl-3,3a,3b,4,5,8,9,12-octahydro-2H-indeno[5,4-f]quinolizine-1,7-dione is sourced from PubChem (CID 52941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).