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

C18H16BrN — CID 6620895

IUPAC(3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C18H16BrN/c19-16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)20-18/h1-8,10-12,14,18,20H,9H2/t12-,14-,18+/m0/s1
InChIKeyBPTGFMCTVQMOHX-XAYKYTGQSA-N
MW326.24 g/mol
LogP5.28
Rot. Bonds1

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

(3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6620895) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6620895
Molecular FormulaC18H16BrN
Molecular Weight326.24 g/mol
Exact Mass325.05
IUPAC Name(3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C18H16BrN/c19-16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)20-18/h1-8,10-12,14,18,20H,9H2/t12-,14-,18+/m0/s1
InChIKeyBPTGFMCTVQMOHX-XAYKYTGQSA-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 (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6620895) is (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Brc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is BPTGFMCTVQMOHX-XAYKYTGQSA-N. The full InChI is InChI=1S/C18H16BrN/c19-16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)20-18/h1-8,10-12,14,18,20H,9H2/t12-,14-,18+/m0/s1.
What are the key properties of (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(2-bromophenyl)-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 (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6620895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).