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

C21H18ClNO4 — CID 99117279

IUPAC4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/t13-,14+,18-/m1/s1
InChIKeyOXEWPAVNHQWPFP-QWQRMKEZSA-N
MW383.83 g/mol
LogP4.65
Rot. Bonds3

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

4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 99117279) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID99117279
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/t13-,14+,18-/m1/s1
InChIKeyOXEWPAVNHQWPFP-QWQRMKEZSA-N
XLogP4.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.65
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-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7321520
methyl (3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126176971
methyl 4-[(3aR,4R,9bR)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 26478711
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126164752
methyl (4S)-6-chloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 5297395
methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117292
(3aS,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 66485470
(3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427467
methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7316616

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 99117279) is 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is OXEWPAVNHQWPFP-QWQRMKEZSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/t13-,14+,18-/m1/s1.
What are the key properties of 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 383.83 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 99117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).