(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C19H16ClNO2 — CID 6545008

IUPAC(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H16ClNO2/c20-16-10-12(19(22)23)9-15-13-7-4-8-14(13)17(21-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,13-14,17,21H,8H2,(H,22,23)/t13-,14+,17+/m0/s1
InChIKeyQANXFPQTUXYGOT-JJRVBVJISA-N
MW325.80 g/mol
LogP4.86
Rot. Bonds2

About (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 6545008) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID6545008
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H16ClNO2/c20-16-10-12(19(22)23)9-15-13-7-4-8-14(13)17(21-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,13-14,17,21H,8H2,(H,22,23)/t13-,14+,17+/m0/s1
InChIKeyQANXFPQTUXYGOT-JJRVBVJISA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.86
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)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 126191302
(3aS,4R,9bS)-4-(4-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7210991
(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 110209052
(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1000836
(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 39373782
4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7373149
4-(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2974736
(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6567155
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11923319
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 6545008) is (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is QANXFPQTUXYGOT-JJRVBVJISA-N. The full InChI is InChI=1S/C19H16ClNO2/c20-16-10-12(19(22)23)9-15-13-7-4-8-14(13)17(21-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,13-14,17,21H,8H2,(H,22,23)/t13-,14+,17+/m0/s1.
What are the key properties of (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 325.80 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 6545008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).