[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H21Br2NO3 — CID 98395210

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N2)c1ccc(Br)cc1
InChIInChI=1S/C27H21Br2NO3/c28-19-9-4-16(5-10-19)25(31)15-33-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(30-24)17-6-11-20(29)12-7-17/h1-2,4-14,21-22,26,30H,3,15H2/t21-,22+,26+/m1/s1
InChIKeyHHDNBQMRWHTRDF-UFPGJGBJSA-N
MW567.28 g/mol
LogP7.08
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 98395210) has the molecular formula C27H21Br2NO3 and a molecular weight of 567.28 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID98395210
Molecular FormulaC27H21Br2NO3
Molecular Weight567.28 g/mol
Exact Mass564.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N2)c1ccc(Br)cc1
InChIInChI=1S/C27H21Br2NO3/c28-19-9-4-16(5-10-19)25(31)15-33-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(30-24)17-6-11-20(29)12-7-17/h1-2,4-14,21-22,26,30H,3,15H2/t21-,22+,26+/m1/s1
InChIKeyHHDNBQMRWHTRDF-UFPGJGBJSA-N
XLogP7.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.28
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 92905835
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461
[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51681704
[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 98206539
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51671417
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
(3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 124677895
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
[(3aS,4S,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 124677893

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 98395210) is [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N2)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is HHDNBQMRWHTRDF-UFPGJGBJSA-N. The full InChI is InChI=1S/C27H21Br2NO3/c28-19-9-4-16(5-10-19)25(31)15-33-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(30-24)17-6-11-20(29)12-7-17/h1-2,4-14,21-22,26,30H,3,15H2/t21-,22+,26+/m1/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 567.28 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 98395210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).