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

C18H16BrN — CID 26155642

IUPAC(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C18H16BrN/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2/t14-,15+,18+/m0/s1
InChIKeyIXSLULBINMGVDS-HDMKZQKVSA-N
MW326.24 g/mol
LogP5.28
Rot. Bonds1

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

(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 26155642) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID26155642
Molecular FormulaC18H16BrN
Molecular Weight326.24 g/mol
Exact Mass325.05
IUPAC Name(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C18H16BrN/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2/t14-,15+,18+/m0/s1
InChIKeyIXSLULBINMGVDS-HDMKZQKVSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 26155642) is (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Brc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is IXSLULBINMGVDS-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H16BrN/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2/t14-,15+,18+/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 326.24 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 26155642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).