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

C28H35NO4 — CID 57137061

IUPAC2-[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
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CC(=O)O)cc3)CC[C@@H]12
InChIInChI=1S/C28H35NO4/c1-27-14-12-21-19(8-11-23-28(21,2)15-13-24(30)29(23)3)20(27)9-10-22(27)26(33)18-6-4-17(5-7-18)16-25(31)32/h4-7,13,15,19-23H,8-12,14,16H2,1-3H3,(H,31,32)/t19-,20-,21+,22?,23?,27-,28+/m0/s1
InChIKeyLORYULCWIABXNU-TYTRHEIMSA-N
MW449.59 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 57137061) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID57137061
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name2-[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
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CC(=O)O)cc3)CC[C@@H]12
InChIInChI=1S/C28H35NO4/c1-27-14-12-21-19(8-11-23-28(21,2)15-13-24(30)29(23)3)20(27)9-10-22(27)26(33)18-6-4-17(5-7-18)16-25(31)32/h4-7,13,15,19-23H,8-12,14,16H2,1-3H3,(H,31,32)/t19-,20-,21+,22?,23?,27-,28+/m0/s1
InChIKeyLORYULCWIABXNU-TYTRHEIMSA-N
XLogP4.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
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,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
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355132
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-(4-chlorophenyl)acetamide
CID 67480790
(3aS,3bS,9aR,9bR,11aS)-1-(2,2-dimethylpentanoyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57194066
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-[2-(1,1-difluoroethyl)phenyl]acetyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 167609098
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750674
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10114859
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N,N'-diphenyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbohydrazide
CID 67750880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccc(CC(=O)O)cc3)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LORYULCWIABXNU-TYTRHEIMSA-N. The full InChI is InChI=1S/C28H35NO4/c1-27-14-12-21-19(8-11-23-28(21,2)15-13-24(30)29(23)3)20(27)9-10-22(27)26(33)18-6-4-17(5-7-18)16-25(31)32/h4-7,13,15,19-23H,8-12,14,16H2,1-3H3,(H,31,32)/t19-,20-,21+,22?,23?,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57137061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).