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

C21H31NO4 — CID 58772598

IUPAC2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(O)C(=O)O)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C21H31NO4/c1-20-10-8-14-12(13(20)5-6-15(20)18(24)19(25)26)4-7-16-21(14,2)11-9-17(23)22(16)3/h9,11-16,18,24H,4-8,10H2,1-3H3,(H,25,26)/t12?,13-,14?,15+,16+,18?,20-,21+/m0/s1
InChIKeyYVLBCXBGZIUQIO-YZSUDHKFSA-N
MW361.48 g/mol
LogP2.69
Rot. Bonds2

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

2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid (PubChem CID 58772598) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
PubChem CID58772598
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(O)C(=O)O)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C21H31NO4/c1-20-10-8-14-12(13(20)5-6-15(20)18(24)19(25)26)4-7-16-21(14,2)11-9-17(23)22(16)3/h9,11-16,18,24H,4-8,10H2,1-3H3,(H,25,26)/t12?,13-,14?,15+,16+,18?,20-,21+/m0/s1
InChIKeyYVLBCXBGZIUQIO-YZSUDHKFSA-N
XLogP2.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-acetamidomethyl] acetate
CID 67602491
N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 57101870
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
N-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]octadecanamide
CID 67614223
N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide
CID 57257194
2-[4-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]phenyl]acetic acid
CID 57137061
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67618649
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,2,2-trifluoroacetamide
CID 57012847
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1-phenylethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 91387992
(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57064728

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid (CID 58772598) is 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid is CN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(O)C(=O)O)CC[C@H]4C3CC[C@@H]12.
What is the InChIKey of 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid?
The InChIKey is YVLBCXBGZIUQIO-YZSUDHKFSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20-10-8-14-12(13(20)5-6-15(20)18(24)19(25)26)4-7-16-21(14,2)11-9-17(23)22(16)3/h9,11-16,18,24H,4-8,10H2,1-3H3,(H,25,26)/t12?,13-,14?,15+,16+,18?,20-,21+/m0/s1.
What are the key properties of 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid?
2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid has a molecular weight of 361.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 58772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).