4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

C22H21NO4 — CID 3136750

IUPAC4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)15-10-11-19-18(12-15)16-4-3-5-17(16)20(23-19)13-6-8-14(9-7-13)21(24)25/h3-4,6-12,16-17,20,23H,2,5H2,1H3,(H,24,25)
InChIKeyOAAIBDPWPXBPSC-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.39
Rot. Bonds4

About 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (PubChem CID 3136750) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
PubChem CID3136750
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)15-10-11-19-18(12-15)16-4-3-5-17(16)20(23-19)13-6-8-14(9-7-13)21(24)25/h3-4,6-12,16-17,20,23H,2,5H2,1H3,(H,24,25)
InChIKeyOAAIBDPWPXBPSC-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.39
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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Related Compounds

4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 26108990
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
ethyl (3aR,4S,9bR)-4-(4-morpholin-4-ylsulfonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1001055
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2921034
4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 154077052
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
ethyl 4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2854323

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (CID 3136750) is 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is CCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The InChIKey is OAAIBDPWPXBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-27-22(26)15-10-11-19-18(12-15)16-4-3-5-17(16)20(23-19)13-6-8-14(9-7-13)21(24)25/h3-4,6-12,16-17,20,23H,2,5H2,1H3,(H,24,25).
What are the key properties of 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 3136750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).