4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C22H21NO4 — CID 21230774

IUPAC4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOC(=O)c1ccc(C)c2c1C1C=CCC1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C22H21NO4/c1-12-6-11-17(22(26)27-2)18-15-4-3-5-16(15)20(23-19(12)18)13-7-9-14(10-8-13)21(24)25/h3-4,6-11,15-16,20,23H,5H2,1-2H3,(H,24,25)/t15?,16?,20-/m1/s1
InChIKeyIQNJLLYQIGFFSP-ALLBUHFWSA-N
MW363.41 g/mol
LogP4.31
Rot. Bonds3

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

4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 21230774) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID21230774
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOC(=O)c1ccc(C)c2c1C1C=CCC1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C22H21NO4/c1-12-6-11-17(22(26)27-2)18-15-4-3-5-16(15)20(23-19(12)18)13-7-9-14(10-8-13)21(24)25/h3-4,6-11,15-16,20,23H,5H2,1-2H3,(H,24,25)/t15?,16?,20-/m1/s1
InChIKeyIQNJLLYQIGFFSP-ALLBUHFWSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 21230774) is 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COC(=O)c1ccc(C)c2c1C1C=CCC1[C@@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is IQNJLLYQIGFFSP-ALLBUHFWSA-N. The full InChI is InChI=1S/C22H21NO4/c1-12-6-11-17(22(26)27-2)18-15-4-3-5-16(15)20(23-19(12)18)13-7-9-14(10-8-13)21(24)25/h3-4,6-11,15-16,20,23H,5H2,1-2H3,(H,24,25)/t15?,16?,20-/m1/s1.
What are the key properties of 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-9-methoxycarbonyl-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 21230774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).