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

C21H29NO4 — CID 54122168

IUPACmethyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO4/c1-20-9-7-13-18(12(20)5-6-14(20)19(25)26-4)15(23)11-16-21(13,2)10-8-17(24)22(16)3/h11-14,18H,5-10H2,1-4H3/t12-,13-,14+,18-,20-,21+/m0/s1
InChIKeyNOLVNZHDTLFWTR-XAVNDQAFSA-N
MW359.47 g/mol
LogP2.94
Rot. Bonds1

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

methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate (PubChem CID 54122168) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
PubChem CID54122168
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO4/c1-20-9-7-13-18(12(20)5-6-14(20)19(25)26-4)15(23)11-16-21(13,2)10-8-17(24)22(16)3/h11-14,18H,5-10H2,1-4H3/t12-,13-,14+,18-,20-,21+/m0/s1
InChIKeyNOLVNZHDTLFWTR-XAVNDQAFSA-N
XLogP2.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125028647
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
(3S,10R,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427463
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355019
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
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
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521
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
(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750890

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate?
The IUPAC name of methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate (CID 54122168) is methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate?
The InChIKey is NOLVNZHDTLFWTR-XAVNDQAFSA-N. The full InChI is InChI=1S/C21H29NO4/c1-20-9-7-13-18(12(20)5-6-14(20)19(25)26-4)15(23)11-16-21(13,2)10-8-17(24)22(16)3/h11-14,18H,5-10H2,1-4H3/t12-,13-,14+,18-,20-,21+/m0/s1.
What are the key properties of methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate?
methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 54122168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).