(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

C22H37NO2 — CID 15221162

IUPAC(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCO[C@H]1C[C@@H](C)[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H37NO2/c1-5-12-25-18-13-14(2)20-15-6-7-17-21(3,11-9-19(24)23-17)16(15)8-10-22(18,20)4/h14-18,20H,5-13H2,1-4H3,(H,23,24)/t14-,15-,16+,17-,18+,20+,21-,22-/m1/s1
InChIKeyGNUSEKCMLNVWES-SAITXPODSA-N
MW347.54 g/mol
LogP4.55
Rot. Bonds3

About (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 15221162) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID15221162
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCO[C@H]1C[C@@H](C)[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H37NO2/c1-5-12-25-18-13-14(2)20-15-6-7-17-21(3,11-9-19(24)23-17)16(15)8-10-22(18,20)4/h14-18,20H,5-13H2,1-4H3,(H,23,24)/t14-,15-,16+,17-,18+,20+,21-,22-/m1/s1
InChIKeyGNUSEKCMLNVWES-SAITXPODSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

ethyl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]oxy]acetate
CID 15838317
2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]oxy]acetic acid
CID 86751697
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(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
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69022399
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(1-aminoethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22871984
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
N,N-diethyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 13391386
2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 175683361
(1R,3aS,3bS,9aR,9bS,11aR)-1-[1-(2-methoxyphenyl)butan-2-yl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619288
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 70255816
3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanenitrile
CID 22860439

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 15221162) is (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is CCCO[C@H]1C[C@@H](C)[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is GNUSEKCMLNVWES-SAITXPODSA-N. The full InChI is InChI=1S/C22H37NO2/c1-5-12-25-18-13-14(2)20-15-6-7-17-21(3,11-9-19(24)23-17)16(15)8-10-22(18,20)4/h14-18,20H,5-13H2,1-4H3,(H,23,24)/t14-,15-,16+,17-,18+,20+,21-,22-/m1/s1.
What are the key properties of (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 347.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 15221162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).