4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid

C20H20ClNO2 — CID 71767864

IUPAC4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid
SMILESC[C@@]12CCC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H20ClNO2/c1-20-10-2-3-15(20)18(12-4-6-13(7-5-12)19(23)24)22-17-9-8-14(21)11-16(17)20/h4-9,11,15,18,22H,2-3,10H2,1H3,(H,23,24)/t15-,18-,20-/m1/s1
InChIKeyFDBBTUMJHFYILR-XFQXTVEOSA-N
MW341.84 g/mol
LogP5.26
Rot. Bonds2

About 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 71767864) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID71767864
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid
SMILESC[C@@]12CCC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H20ClNO2/c1-20-10-2-3-15(20)18(12-4-6-13(7-5-12)19(23)24)22-17-9-8-14(21)11-16(17)20/h4-9,11,15,18,22H,2-3,10H2,1H3,(H,23,24)/t15-,18-,20-/m1/s1
InChIKeyFDBBTUMJHFYILR-XFQXTVEOSA-N
XLogP5.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid (CID 71767864) is 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid is C[C@@]12CCC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc12.
What is the InChIKey of 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is FDBBTUMJHFYILR-XFQXTVEOSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-20-10-2-3-15(20)18(12-4-6-13(7-5-12)19(23)24)22-17-9-8-14(21)11-16(17)20/h4-9,11,15,18,22H,2-3,10H2,1H3,(H,23,24)/t15-,18-,20-/m1/s1.
What are the key properties of 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 341.84 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bR)-8-chloro-9b-methyl-1,2,3,3a,4,5-hexahydrocyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 71767864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).