(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C19H15BrNO2- — CID 11870765

IUPAC(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2
InChIInChI=1S/C19H16BrNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)/p-1/t14-,15+,18+/m0/s1
InChIKeyXPWBIFYCUFEFIV-HDMKZQKVSA-M
MW369.24 g/mol
LogP3.64
Rot. Bonds2

About (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 11870765) has the molecular formula C19H15BrNO2- and a molecular weight of 369.24 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID11870765
Molecular FormulaC19H15BrNO2-
Molecular Weight369.24 g/mol
Exact Mass368.03
IUPAC Name(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2
InChIInChI=1S/C19H16BrNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)/p-1/t14-,15+,18+/m0/s1
InChIKeyXPWBIFYCUFEFIV-HDMKZQKVSA-M
XLogP3.64
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.64
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,4R,9bR)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069439
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
(3aS,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901141
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11904095
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7070710
1-[(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7317056
(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6941624
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 11870765) is (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is XPWBIFYCUFEFIV-HDMKZQKVSA-M. The full InChI is InChI=1S/C19H16BrNO2/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(22)23)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2,(H,22,23)/p-1/t14-,15+,18+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
(3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 369.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 11870765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).