2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C27H25NO2S — CID 126160809

About 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 126160809) has the molecular formula C27H25NO2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• PubChem CID: 126160809
• Molecular Formula: C27H25NO2S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.16
• IUPAC Name: 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• SMILES: Cc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21
• InChI: InChI=1S/C27H25NO2S/c1-17-14-18(16-31-19-8-3-2-4-9-19)15-24-20-12-7-13-21(20)26(28-25(17)24)22-10-5-6-11-23(22)27(29)30/h2-12,14-15,20-21,26,28H,13,16H2,1H3,(H,29,30)/t20-,21+,26-/m0/s1
• InChIKey: KGPOYMYHPINURS-UZINWLIJSA-N
• XLogP: 6.81
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The IUPAC name of 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 126160809) is 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

What is the SMILES notation for 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The canonical SMILES for 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is Cc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21.

What is the InChIKey of 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The InChIKey is KGPOYMYHPINURS-UZINWLIJSA-N. The full InChI is InChI=1S/C27H25NO2S/c1-17-14-18(16-31-19-8-3-2-4-9-19)15-24-20-12-7-13-21(20)26(28-25(17)24)22-10-5-6-11-23(22)27(29)30/h2-12,14-15,20-21,26,28H,13,16H2,1H3,(H,29,30)/t20-,21+,26-/m0/s1.

What are the key properties of 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 427.57 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 126160809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).