(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C13H10Cl2NO2- — CID 11870407

IUPAC(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8-,12+/m0/s1
InChIKeyCBCFDRNSQSSDPC-YVZVNANGSA-M
MW283.13 g/mol
LogP2.20
Rot. Bonds1

About (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 11870407) has the molecular formula C13H10Cl2NO2- and a molecular weight of 283.13 g/mol. Its IUPAC name is (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID11870407
Molecular FormulaC13H10Cl2NO2-
Molecular Weight283.13 g/mol
Exact Mass282.01
IUPAC Name(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8-,12+/m0/s1
InChIKeyCBCFDRNSQSSDPC-YVZVNANGSA-M
XLogP2.20
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4S,9bR)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6361130
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2948281
(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146008
7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244208
(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1313313
(3aS,4R,9bS)-7,9-dichloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26090571
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236728
(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6996575
(3aR,4R,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7460652
(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
CID 7331540
7,9-dichloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242015
6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2865731

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 11870407) is (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is CBCFDRNSQSSDPC-YVZVNANGSA-M. The full InChI is InChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8-,12+/m0/s1.
What are the key properties of (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 283.13 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 11870407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).