2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid

C22H35NO4 — CID 22862564

IUPAC2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H35NO4/c1-21-11-9-15-13(14(21)6-7-16(21)19(27-4)20(25)26)5-8-17-22(15,2)12-10-18(24)23(17)3/h13-17,19H,5-12H2,1-4H3,(H,25,26)/t13-,14-,15-,16?,17+,19?,21-,22+/m0/s1
InChIKeyVAINCXNQZIWFKW-PEXKAPGUSA-N
MW377.53 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid

2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid (PubChem CID 22862564) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
PubChem CID22862564
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H35NO4/c1-21-11-9-15-13(14(21)6-7-16(21)19(27-4)20(25)26)5-8-17-22(15,2)12-10-18(24)23(17)3/h13-17,19H,5-12H2,1-4H3,(H,25,26)/t13-,14-,15-,16?,17+,19?,21-,22+/m0/s1
InChIKeyVAINCXNQZIWFKW-PEXKAPGUSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid with MolForge

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Related Compounds

1-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-3-methylurea
CID 22871968
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate
CID 22870629
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl tridecanoate
CID 22870641
(3R)-3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]butanenitrile
CID 18660529
methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate
CID 67614391
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(4-methoxyphenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70269531
1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate
CID 70181057
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862509
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57174037
(3aS,3bS,9aR,9bR,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 56986263

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid (CID 22862564) is 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid?
The InChIKey is VAINCXNQZIWFKW-PEXKAPGUSA-N. The full InChI is InChI=1S/C22H35NO4/c1-21-11-9-15-13(14(21)6-7-16(21)19(27-4)20(25)26)5-8-17-22(15,2)12-10-18(24)23(17)3/h13-17,19H,5-12H2,1-4H3,(H,25,26)/t13-,14-,15-,16?,17+,19?,21-,22+/m0/s1.
What are the key properties of 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid?
2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid has a molecular weight of 377.53 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid is sourced from PubChem (CID 22862564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).