[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

C23H23BrN2O2 — CID 40806854

IUPAC[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1
InChIInChI=1S/C23H23BrN2O2/c24-16-9-7-15(8-10-16)21-18-4-1-3-17(18)19-5-2-6-20(22(19)25-21)23(27)26-11-13-28-14-12-26/h1-3,5-10,17-18,21,25H,4,11-14H2/t17-,18-,21+/m0/s1
InChIKeyPQWMZFKKGXLRIV-BBTUJRGHSA-N
MW439.35 g/mol
LogP4.75
Rot. Bonds2

About [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (PubChem CID 40806854) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
PubChem CID40806854
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1
InChIInChI=1S/C23H23BrN2O2/c24-16-9-7-15(8-10-16)21-18-4-1-3-17(18)19-5-2-6-20(22(19)25-21)23(27)26-11-13-28-14-12-26/h1-3,5-10,17-18,21,25H,4,11-14H2/t17-,18-,21+/m0/s1
InChIKeyPQWMZFKKGXLRIV-BBTUJRGHSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.75
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

morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17239095
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-pyrrolidin-1-ylmethanone
CID 17236483
[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
CID 41316057
azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17238107
(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone
CID 17243694
azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
CID 17240826
[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17242226
4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236620
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17236791
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (CID 40806854) is [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1.
What is the InChIKey of [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is PQWMZFKKGXLRIV-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c24-16-9-7-15(8-10-16)21-18-4-1-3-17(18)19-5-2-6-20(22(19)25-21)23(27)26-11-13-28-14-12-26/h1-3,5-10,17-18,21,25H,4,11-14H2/t17-,18-,21+/m0/s1.
What are the key properties of [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?
[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 439.35 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 40806854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).