(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C17H15BrN2 — CID 7304906

IUPAC(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C17H15BrN2/c18-15-6-2-5-14-12-3-1-4-13(12)16(20-17(14)15)11-7-9-19-10-8-11/h1-3,5-10,12-13,16,20H,4H2/t12-,13-,16+/m0/s1
InChIKeyIFRQHBFWQRFPTC-HEHGZKQESA-N
MW327.23 g/mol
LogP4.67
Rot. Bonds1

About (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7304906) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7304906
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESBrc1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C17H15BrN2/c18-15-6-2-5-14-12-3-1-4-13(12)16(20-17(14)15)11-7-9-19-10-8-11/h1-3,5-10,12-13,16,20H,4H2/t12-,13-,16+/m0/s1
InChIKeyIFRQHBFWQRFPTC-HEHGZKQESA-N
XLogP4.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.67
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'}

Analyze (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

(3aS,4R,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880752
(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146070
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(3aS,4R,9bS)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40606821
(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121322
(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180098
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174429
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215830
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7304906) is (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Brc1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is IFRQHBFWQRFPTC-HEHGZKQESA-N. The full InChI is InChI=1S/C17H15BrN2/c18-15-6-2-5-14-12-3-1-4-13(12)16(20-17(14)15)11-7-9-19-10-8-11/h1-3,5-10,12-13,16,20H,4H2/t12-,13-,16+/m0/s1.
What are the key properties of (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 327.23 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7304906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).