(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C19H14Cl3NO2 — CID 126162900

IUPAC(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C19H14Cl3NO2/c20-13-6-2-5-12(16(13)22)17-10-4-1-3-9(10)15-11(19(24)25)7-8-14(21)18(15)23-17/h1-3,5-10,17,23H,4H2,(H,24,25)/t9-,10+,17-/m1/s1
InChIKeyLCZZPUGTULNOIO-GPHJXTMHSA-N
MW394.69 g/mol
LogP6.17
Rot. Bonds2

About (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126162900) has the molecular formula C19H14Cl3NO2 and a molecular weight of 394.69 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID126162900
Molecular FormulaC19H14Cl3NO2
Molecular Weight394.69 g/mol
Exact Mass393.01
IUPAC Name(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C19H14Cl3NO2/c20-13-6-2-5-12(16(13)22)17-10-4-1-3-9(10)15-11(19(24)25)7-8-14(21)18(15)23-17/h1-3,5-10,17,23H,4H2,(H,24,25)/t9-,10+,17-/m1/s1
InChIKeyLCZZPUGTULNOIO-GPHJXTMHSA-N
XLogP6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(3aR,4R,9bS)-4-(2-carboxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126174235
(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 6553504
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29125783
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(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
(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11897124
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126162900) is (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2.
What is the InChIKey of (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is LCZZPUGTULNOIO-GPHJXTMHSA-N. The full InChI is InChI=1S/C19H14Cl3NO2/c20-13-6-2-5-12(16(13)22)17-10-4-1-3-9(10)15-11(19(24)25)7-8-14(21)18(15)23-17/h1-3,5-10,17,23H,4H2,(H,24,25)/t9-,10+,17-/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 394.69 g/mol, XLogP of 6.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126162900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).