4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid

C33H40N2O5 — CID 169273600

IUPAC4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCCC(=O)O)cccc34)CC[C@@H]12
InChIInChI=1S/C33H40N2O5/c1-32-17-15-24-22(11-14-28-33(24,2)18-16-29(36)35-28)23(32)12-13-25(32)31(39)34-26-8-3-7-21-20(26)6-4-9-27(21)40-19-5-10-30(37)38/h3-4,6-9,16,18,22-25,28H,5,10-15,17,19H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t22-,23-,24-,25+,28+,32-,33+/m0/s1
InChIKeyGRSDKGNWUGOGEL-BLSIJYOHSA-N
MW544.69 g/mol
LogP5.94
Rot. Bonds7

About 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid

4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid (PubChem CID 169273600) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid
PubChem CID169273600
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCCC(=O)O)cccc34)CC[C@@H]12
InChIInChI=1S/C33H40N2O5/c1-32-17-15-24-22(11-14-28-33(24,2)18-16-29(36)35-28)23(32)12-13-25(32)31(39)34-26-8-3-7-21-20(26)6-4-9-27(21)40-19-5-10-30(37)38/h3-4,6-9,16,18,22-25,28H,5,10-15,17,19H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t22-,23-,24-,25+,28+,32-,33+/m0/s1
InChIKeyGRSDKGNWUGOGEL-BLSIJYOHSA-N
XLogP5.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid with MolForge

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Related Compounds

2-[2-[2-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxyethoxy]ethoxy]acetic acid
CID 169273555
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 169273615
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
CID 67676487
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 169441241
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
ethane;methane;methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 143046977
(3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750875
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-(3-oxoheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67688817
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylbutanoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 10089729
methyl 2-[[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 18632996

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid?
The IUPAC name of 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid (CID 169273600) is 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCCC(=O)O)cccc34)CC[C@@H]12.
What is the InChIKey of 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid?
The InChIKey is GRSDKGNWUGOGEL-BLSIJYOHSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-32-17-15-24-22(11-14-28-33(24,2)18-16-29(36)35-28)23(32)12-13-25(32)31(39)34-26-8-3-7-21-20(26)6-4-9-27(21)40-19-5-10-30(37)38/h3-4,6-9,16,18,22-25,28H,5,10-15,17,19H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t22-,23-,24-,25+,28+,32-,33+/m0/s1.
What are the key properties of 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid?
4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid has a molecular weight of 544.69 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]naphthalen-1-yl]oxybutanoic acid is sourced from PubChem (CID 169273600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).