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

C35H44N2O7 — CID 169273555

IUPAC2-[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
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCOCCOCC(=O)O)cccc34)CC[C@@H]12
InChIInChI=1S/C35H44N2O7/c1-34-15-13-26-24(9-12-30-35(26,2)16-14-31(38)37-30)25(34)10-11-27(34)33(41)36-28-7-3-6-23-22(28)5-4-8-29(23)44-20-19-42-17-18-43-21-32(39)40/h3-8,14,16,24-27,30H,9-13,15,17-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t24-,25-,26-,27+,30+,34-,35+/m0/s1
InChIKeyLFKAZXPSKPWDRM-OZEAKCNDSA-N
MW604.74 g/mol
LogP5.19
Rot. Bonds11

About 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

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 (PubChem CID 169273555) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169273555
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name2-[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
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCOCCOCC(=O)O)cccc34)CC[C@@H]12
InChIInChI=1S/C35H44N2O7/c1-34-15-13-26-24(9-12-30-35(26,2)16-14-31(38)37-30)25(34)10-11-27(34)33(41)36-28-7-3-6-23-22(28)5-4-8-29(23)44-20-19-42-17-18-43-21-32(39)40/h3-8,14,16,24-27,30H,9-13,15,17-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t24-,25-,26-,27+,30+,34-,35+/m0/s1
InChIKeyLFKAZXPSKPWDRM-OZEAKCNDSA-N
XLogP5.19
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCOCCOCC(=O)O)cccc34)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LFKAZXPSKPWDRM-OZEAKCNDSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-34-15-13-26-24(9-12-30-35(26,2)16-14-31(38)37-30)25(34)10-11-27(34)33(41)36-28-7-3-6-23-22(28)5-4-8-29(23)44-20-19-42-17-18-43-21-32(39)40/h3-8,14,16,24-27,30H,9-13,15,17-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t24-,25-,26-,27+,30+,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 604.74 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169273555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).