ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C22H23NO2 — CID 26108990

IUPACethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(C)c1)N2
InChIInChI=1S/C22H23NO2/c1-3-25-22(24)16-10-11-20-19(13-16)17-8-5-9-18(17)21(23-20)15-7-4-6-14(2)12-15/h4-8,10-13,17-18,21,23H,3,9H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyBYDUZMLSOFGNQN-LQWHRVPQSA-N
MW333.43 g/mol
LogP5.00
Rot. Bonds3

About ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 26108990) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID26108990
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(C)c1)N2
InChIInChI=1S/C22H23NO2/c1-3-25-22(24)16-10-11-20-19(13-16)17-8-5-9-18(17)21(23-20)15-7-4-6-14(2)12-15/h4-8,10-13,17-18,21,23H,3,9H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyBYDUZMLSOFGNQN-LQWHRVPQSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6969653
ethyl 4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2854323
ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7182293
azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17242129
2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2921034
ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1131319
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1004394
methyl (3aR,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156874
methyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156876

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 26108990) is ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(C)c1)N2.
What is the InChIKey of ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is BYDUZMLSOFGNQN-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H23NO2/c1-3-25-22(24)16-10-11-20-19(13-16)17-8-5-9-18(17)21(23-20)15-7-4-6-14(2)12-15/h4-8,10-13,17-18,21,23H,3,9H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 26108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).