[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C24H25NO5 — CID 101111310

IUPAC[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H](OC(=O)[C@H]1Nc2ccc(OC)cc2[C@H]2C=CC[C@@H]12)c1ccccc1
InChIInChI=1S/C24H25NO5/c1-3-29-24(27)22(15-8-5-4-6-9-15)30-23(26)21-18-11-7-10-17(18)19-14-16(28-2)12-13-20(19)25-21/h4-10,12-14,17-18,21-22,25H,3,11H2,1-2H3/t17-,18+,21-,22-/m0/s1
InChIKeyABGOTGQGRDOTSX-UDKICSLYSA-N
MW407.47 g/mol
LogP4.00
Rot. Bonds6

About [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 101111310) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID101111310
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H](OC(=O)[C@H]1Nc2ccc(OC)cc2[C@H]2C=CC[C@@H]12)c1ccccc1
InChIInChI=1S/C24H25NO5/c1-3-29-24(27)22(15-8-5-4-6-9-15)30-23(26)21-18-11-7-10-17(18)19-14-16(28-2)12-13-20(19)25-21/h4-10,12-14,17-18,21-22,25H,3,11H2,1-2H3/t17-,18+,21-,22-/m0/s1
InChIKeyABGOTGQGRDOTSX-UDKICSLYSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
(3aS,4S,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11861947
(3aR,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879176
ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 46942287
(3aS,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879178
2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160953
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738638
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 101111310) is [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@@H](OC(=O)[C@H]1Nc2ccc(OC)cc2[C@H]2C=CC[C@@H]12)c1ccccc1.
What is the InChIKey of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is ABGOTGQGRDOTSX-UDKICSLYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-3-29-24(27)22(15-8-5-4-6-9-15)30-23(26)21-18-11-7-10-17(18)19-14-16(28-2)12-13-20(19)25-21/h4-10,12-14,17-18,21-22,25H,3,11H2,1-2H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 101111310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).