(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

C20H18ClNO2 — CID 6924602

IUPAC(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-14(20(23)24)8-9-17-15-6-3-7-16(15)19(22-18(11)17)12-4-2-5-13(21)10-12/h2-6,8-10,15-16,19,22H,7H2,1H3,(H,23,24)/t15-,16-,19+/m0/s1
InChIKeyLPMBESPHZMRLCH-TXPKVOOTSA-N
MW339.82 g/mol
LogP5.17
Rot. Bonds2

About (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (PubChem CID 6924602) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
PubChem CID6924602
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-14(20(23)24)8-9-17-15-6-3-7-16(15)19(22-18(11)17)12-4-2-5-13(21)10-12/h2-6,8-10,15-16,19,22H,7H2,1H3,(H,23,24)/t15-,16-,19+/m0/s1
InChIKeyLPMBESPHZMRLCH-TXPKVOOTSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 707378
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 7111542
(3aS,4R,9bR)-4-(3-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6554197
(3aR,4S,9bR)-4-(3-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29120341
(3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 7366836
(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 1280651
methyl 4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17238575
(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126175720
4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 3145173
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304901

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (CID 6924602) is (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The InChIKey is LPMBESPHZMRLCH-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-14(20(23)24)8-9-17-15-6-3-7-16(15)19(22-18(11)17)12-4-2-5-13(21)10-12/h2-6,8-10,15-16,19,22H,7H2,1H3,(H,23,24)/t15-,16-,19+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is sourced from PubChem (CID 6924602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).