(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione

C20H31NO2 — CID 18655915

IUPAC(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESCCC1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)NC1=O
InChIInChI=1S/C20H31NO2/c1-4-12-11-20(3)15-9-10-19(2)14(6-8-17(19)22)13(15)5-7-16(20)21-18(12)23/h12-16H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14-,15-,16+,19-,20+/m0/s1
InChIKeyHOQDIGUIFBXZFQ-ADBGUEMRSA-N
MW317.47 g/mol
LogP3.71
Rot. Bonds1

About (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione

(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione (PubChem CID 18655915) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione
PubChem CID18655915
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione
SMILESCCC1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)NC1=O
InChIInChI=1S/C20H31NO2/c1-4-12-11-20(3)15-9-10-19(2)14(6-8-17(19)22)13(15)5-7-16(20)21-18(12)23/h12-16H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14-,15-,16+,19-,20+/m0/s1
InChIKeyHOQDIGUIFBXZFQ-ADBGUEMRSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione with MolForge

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Related Compounds

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 18655912
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(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
CID 11872974
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(8R,9S,10S,13S,14S)-3-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69103388
(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
CID 90350213
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
CID 58356492
CID 58356492

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The IUPAC name of (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione (CID 18655915) is (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione.
What is the SMILES notation for (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The canonical SMILES for (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione is CCC1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)NC1=O.
What is the InChIKey of (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
The InChIKey is HOQDIGUIFBXZFQ-ADBGUEMRSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-12-11-20(3)15-9-10-19(2)14(6-8-17(19)22)13(15)5-7-16(20)21-18(12)23/h12-16H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14-,15-,16+,19-,20+/m0/s1.
What are the key properties of (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione?
(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione has a molecular weight of 317.47 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione is sourced from PubChem (CID 18655915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).