(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline

C14H17BrN2 — CID 87915184

IUPAC(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
SMILESBrc1ccc(C2=C[C@@H]3NCCC[C@@H]3CC2)cn1
InChIInChI=1S/C14H17BrN2/c15-14-6-5-12(9-17-14)11-4-3-10-2-1-7-16-13(10)8-11/h5-6,8-10,13,16H,1-4,7H2/t10-,13+/m1/s1
InChIKeyMAJBXRVHOIWJHW-MFKMUULPSA-N
MW293.21 g/mol
LogP3.39
Rot. Bonds1

About (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline

(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline (PubChem CID 87915184) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline.

Molecular Properties

Compound Name(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
PubChem CID87915184
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
SMILESBrc1ccc(C2=C[C@@H]3NCCC[C@@H]3CC2)cn1
InChIInChI=1S/C14H17BrN2/c15-14-6-5-12(9-17-14)11-4-3-10-2-1-7-16-13(10)8-11/h5-6,8-10,13,16H,1-4,7H2/t10-,13+/m1/s1
InChIKeyMAJBXRVHOIWJHW-MFKMUULPSA-N
XLogP3.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole
CID 87915102
(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 87915037
5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
CID 87915307
2-bromo-5-(oxolan-2-yl)pyridine
CID 66521193
(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915567
(2S)-N-[(6-bromo-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxamide
CID 89310972
2-bromo-5-[(2R)-oxiran-2-yl]pyridine
CID 99981068
2-bromo-5-[[(3S)-piperidin-3-yl]methyl]pyridine
CID 130804072
5-(azetidin-2-ylmethoxy)-2-bromopyridine
CID 22451668
3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-ol
CID 10822113
1-[3-(4-bromophenyl)cyclopent-2-en-1-yl]piperazine
CID 82308639
2-(6-bromo-3-pyridinyl)morpholine;hydrochloride
CID 170910722

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The IUPAC name of (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline (CID 87915184) is (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline.
What is the SMILES notation for (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The canonical SMILES for (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline is Brc1ccc(C2=C[C@@H]3NCCC[C@@H]3CC2)cn1.
What is the InChIKey of (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The InChIKey is MAJBXRVHOIWJHW-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17BrN2/c15-14-6-5-12(9-17-14)11-4-3-10-2-1-7-16-13(10)8-11/h5-6,8-10,13,16H,1-4,7H2/t10-,13+/m1/s1.
What are the key properties of (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline has a molecular weight of 293.21 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline is sourced from PubChem (CID 87915184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).