(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

C18H29N — CID 91533598

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=NCCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C18H29N/c1-17-9-3-5-14(17)13-6-7-16-18(2,10-4-12-19-16)15(13)8-11-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+,17-,18+/m0/s1
InChIKeyNYRRRKZMBXUJRN-ONMISFSYSA-N
MW259.44 g/mol
LogP4.85
Rot. Bonds

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (PubChem CID 91533598) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
PubChem CID91533598
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=NCCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C18H29N/c1-17-9-3-5-14(17)13-6-7-16-18(2,10-4-12-19-16)15(13)8-11-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+,17-,18+/m0/s1
InChIKeyNYRRRKZMBXUJRN-ONMISFSYSA-N
XLogP4.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline with MolForge

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Related Compounds

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CID 168990563
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
CID 91468143
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline
CID 22882802
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
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acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
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CID 57025590
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-8-one
CID 57267073

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (CID 91533598) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is C[C@@]12CCC[C@H]1[C@@H]1CCC3=NCCC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The InChIKey is NYRRRKZMBXUJRN-ONMISFSYSA-N. The full InChI is InChI=1S/C18H29N/c1-17-9-3-5-14(17)13-6-7-16-18(2,10-4-12-19-16)15(13)8-11-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+,17-,18+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline has a molecular weight of 259.44 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is sourced from PubChem (CID 91533598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).