4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C20H18NO2- — CID 11904155

IUPAC4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H19NO2/c1-12-4-2-6-16-15-5-3-7-17(15)19(21-18(12)16)13-8-10-14(11-9-13)20(22)23/h2-6,8-11,15,17,19,21H,7H2,1H3,(H,22,23)/p-1/t15-,17+,19+/m1/s1
InChIKeySCALKYQRNSCLNJ-AYBZRNKSSA-M
MW304.37 g/mol
LogP3.19
Rot. Bonds2

About 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 11904155) has the molecular formula C20H18NO2- and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID11904155
Molecular FormulaC20H18NO2-
Molecular Weight304.37 g/mol
Exact Mass304.13
IUPAC Name4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H19NO2/c1-12-4-2-6-16-15-5-3-7-17(15)19(21-18(12)16)13-8-10-14(11-9-13)20(22)23/h2-6,8-11,15,17,19,21H,7H2,1H3,(H,22,23)/p-1/t15-,17+,19+/m1/s1
InChIKeySCALKYQRNSCLNJ-AYBZRNKSSA-M
XLogP3.19
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.19
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 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6924561
4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7022214
4-[(3aR,4R,9bS)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879154
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 92651143
4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111504
methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21215760
methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124789319

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 11904155) is 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is Cc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is SCALKYQRNSCLNJ-AYBZRNKSSA-M. The full InChI is InChI=1S/C20H19NO2/c1-12-4-2-6-16-15-5-3-7-17(15)19(21-18(12)16)13-8-10-14(11-9-13)20(22)23/h2-6,8-11,15,17,19,21H,7H2,1H3,(H,22,23)/p-1/t15-,17+,19+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 304.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 11904155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).