(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

C19H14BrClNO2- — CID 11897124

IUPAC(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESO=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2
InChIInChI=1S/C19H15BrClNO2/c20-14-7-2-1-4-12(14)17-11-6-3-5-10(11)16-13(19(23)24)8-9-15(21)18(16)22-17/h1-5,7-11,17,22H,6H2,(H,23,24)/p-1/t10-,11+,17+/m0/s1
InChIKeyMKOFQTBORATOJG-WVQJBOLRSA-M
MW403.68 g/mol
LogP4.29
Rot. Bonds2

About (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 11897124) has the molecular formula C19H14BrClNO2- and a molecular weight of 403.68 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
PubChem CID11897124
Molecular FormulaC19H14BrClNO2-
Molecular Weight403.68 g/mol
Exact Mass401.99
IUPAC Name(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESO=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2
InChIInChI=1S/C19H15BrClNO2/c20-14-7-2-1-4-12(14)17-11-6-3-5-10(11)16-13(19(23)24)8-9-15(21)18(16)22-17/h1-5,7-11,17,22H,6H2,(H,23,24)/p-1/t10-,11+,17+/m0/s1
InChIKeyMKOFQTBORATOJG-WVQJBOLRSA-M
XLogP4.29
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.29
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'}

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Related Compounds

(3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335736
(3aR,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335734
(3aS,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156774
(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156772
(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
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126162900
(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7332915
methyl (3aR,4S,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181071
methyl (3aS,4R,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181067
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520
(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40632962

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The IUPAC name of (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 11897124) is (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is O=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2.
What is the InChIKey of (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The InChIKey is MKOFQTBORATOJG-WVQJBOLRSA-M. The full InChI is InChI=1S/C19H15BrClNO2/c20-14-7-2-1-4-12(14)17-11-6-3-5-10(11)16-13(19(23)24)8-9-15(21)18(16)22-17/h1-5,7-11,17,22H,6H2,(H,23,24)/p-1/t10-,11+,17+/m0/s1.
What are the key properties of (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 403.68 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 11897124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).