4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18BrNO — CID 2872255

IUPAC4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIInChI=1S/C19H18BrNO/c1-22-17-10-4-9-16-14-7-3-8-15(14)18(21-19(16)17)12-5-2-6-13(20)11-12/h2-7,9-11,14-15,18,21H,8H2,1H3
InChIKeyZKVRMLMCPYWBNJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP5.28
Rot. Bonds2

About 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2872255) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2872255
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIInChI=1S/C19H18BrNO/c1-22-17-10-4-9-16-14-7-3-8-15(14)18(21-19(16)17)12-5-2-6-13(20)11-12/h2-7,9-11,14-15,18,21H,8H2,1H3
InChIKeyZKVRMLMCPYWBNJ-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2872255) is 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21.
What is the InChIKey of 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is ZKVRMLMCPYWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-22-17-10-4-9-16-14-7-3-8-15(14)18(21-19(16)17)12-5-2-6-13(20)11-12/h2-7,9-11,14-15,18,21H,8H2,1H3.
What are the key properties of 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 356.26 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2872255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).