(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C19H14BrClNO2- — CID 11899839

IUPAC(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C([O-])c1cc(Br)cc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H15BrClNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17-/m0/s1
InChIKeyJTSKVOSKMLKYDU-VBQJREDUSA-M
MW403.68 g/mol
LogP4.29
Rot. Bonds2

About (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 11899839) has the molecular formula C19H14BrClNO2- and a molecular weight of 403.68 g/mol. Its IUPAC name is (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID11899839
Molecular FormulaC19H14BrClNO2-
Molecular Weight403.68 g/mol
Exact Mass401.99
IUPAC Name(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C([O-])c1cc(Br)cc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H15BrClNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17-/m0/s1
InChIKeyJTSKVOSKMLKYDU-VBQJREDUSA-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

4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897166
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11863471
8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 4230324
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 21230769
(3aS,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901141
(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
(3aS,4R,9bS)-4-(4-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7210991
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719
methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 11899839) is (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is O=C([O-])c1cc(Br)cc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is JTSKVOSKMLKYDU-VBQJREDUSA-M. The full InChI is InChI=1S/C19H15BrClNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17-/m0/s1.
What are the key properties of (3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-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)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 11899839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).