4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid

C22H25NO2 — CID 71767442

IUPAC4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid
SMILESCc1ccc2c(c1)[C@@H]1CCC[C@@H]1[C@@H](c1c(C)cc(C(=O)O)cc1C)N2
InChIInChI=1S/C22H25NO2/c1-12-7-8-19-18(9-12)16-5-4-6-17(16)21(23-19)20-13(2)10-15(22(24)25)11-14(20)3/h7-11,16-17,21,23H,4-6H2,1-3H3,(H,24,25)/t16-,17+,21+/m1/s1
InChIKeyFPNKNXXWEKEBAB-WWMYMODYSA-N
MW335.45 g/mol
LogP5.36
Rot. Bonds2

About 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid

4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid (PubChem CID 71767442) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid
PubChem CID71767442
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid
SMILESCc1ccc2c(c1)[C@@H]1CCC[C@@H]1[C@@H](c1c(C)cc(C(=O)O)cc1C)N2
InChIInChI=1S/C22H25NO2/c1-12-7-8-19-18(9-12)16-5-4-6-17(16)21(23-19)20-13(2)10-15(22(24)25)11-14(20)3/h7-11,16-17,21,23H,4-6H2,1-3H3,(H,24,25)/t16-,17+,21+/m1/s1
InChIKeyFPNKNXXWEKEBAB-WWMYMODYSA-N
XLogP5.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

7-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole
CID 84654717
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
4-[(4aR,5S,10bR)-9-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-5-yl]benzoic acid
CID 90040686
4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
CID 71767440
(4aR,9aR)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazole
CID 7007370
5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxylic acid
CID 15896268
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
CID 154233016
[(5aR,10bR)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl]-phenylmethanone
CID 58159615
(9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indol-2-yl)-phenylmethanone
CID 76689500
(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126002378
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid (CID 71767442) is 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid is Cc1ccc2c(c1)[C@@H]1CCC[C@@H]1[C@@H](c1c(C)cc(C(=O)O)cc1C)N2.
What is the InChIKey of 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid?
The InChIKey is FPNKNXXWEKEBAB-WWMYMODYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-12-7-8-19-18(9-12)16-5-4-6-17(16)21(23-19)20-13(2)10-15(22(24)25)11-14(20)3/h7-11,16-17,21,23H,4-6H2,1-3H3,(H,24,25)/t16-,17+,21+/m1/s1.
What are the key properties of 4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid?
4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid has a molecular weight of 335.45 g/mol, XLogP of 5.36, 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-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 71767442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).