methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate

C21H33NO3 — CID 57027346

IUPACmethyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO3/c1-12-11-16-21(3,10-8-17(23)22-16)14-7-9-20(2)13(18(12)14)5-6-15(20)19(24)25-4/h12-16,18H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,18-,20-,21+/m0/s1
InChIKeyMAHQXYRNGWCSPZ-PCHLARDVSA-N
MW347.50 g/mol
LogP3.54
Rot. Bonds1

About methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate

methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate (PubChem CID 57027346) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
PubChem CID57027346
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namemethyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO3/c1-12-11-16-21(3,10-8-17(23)22-16)14-7-9-20(2)13(18(12)14)5-6-15(20)19(24)25-4/h12-16,18H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,18-,20-,21+/m0/s1
InChIKeyMAHQXYRNGWCSPZ-PCHLARDVSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate with MolForge

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Related Compounds

2-hydroxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22133533
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71221116
N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 23555874
phenyl (1R,3aS,3bS,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]quinoline-1-carboxylate
CID 71502706
methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 57180932
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-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 124748771
(3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 22849888
ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate
CID 70144605
(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 54563184
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate?
The IUPAC name of methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate (CID 57027346) is methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate?
The InChIKey is MAHQXYRNGWCSPZ-PCHLARDVSA-N. The full InChI is InChI=1S/C21H33NO3/c1-12-11-16-21(3,10-8-17(23)22-16)14-7-9-20(2)13(18(12)14)5-6-15(20)19(24)25-4/h12-16,18H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,18-,20-,21+/m0/s1.
What are the key properties of methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate?
methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 57027346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).