9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol

C28H38Br2N4O2 — CID 158407494

IUPAC9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCN1CC2CCCC(C1)C2(O)c1cccc(Br)n1.CN1CC2CCCC(C1)C2(O)c1cccc(Br)n1
InChIInChI=1S/2C14H19BrN2O/c2*1-17-8-10-4-2-5-11(9-17)14(10,18)12-6-3-7-13(15)16-12/h2*3,6-7,10-11,18H,2,4-5,8-9H2,1H3
InChIKeyGYWPMPZYMHEYSV-UHFFFAOYSA-N
MW622.45 g/mol
LogP4.79
Rot. Bonds2

About 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol

9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 158407494) has the molecular formula C28H38Br2N4O2 and a molecular weight of 622.45 g/mol. Its IUPAC name is 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID158407494
Molecular FormulaC28H38Br2N4O2
Molecular Weight622.45 g/mol
Exact Mass620.14
IUPAC Name9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCN1CC2CCCC(C1)C2(O)c1cccc(Br)n1.CN1CC2CCCC(C1)C2(O)c1cccc(Br)n1
InChIInChI=1S/2C14H19BrN2O/c2*1-17-8-10-4-2-5-11(9-17)14(10,18)12-6-3-7-13(15)16-12/h2*3,6-7,10-11,18H,2,4-5,8-9H2,1H3
InChIKeyGYWPMPZYMHEYSV-UHFFFAOYSA-N
XLogP4.79
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol (CID 158407494) is 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol is CN1CC2CCCC(C1)C2(O)c1cccc(Br)n1.CN1CC2CCCC(C1)C2(O)c1cccc(Br)n1.
What is the InChIKey of 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is GYWPMPZYMHEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19BrN2O/c2*1-17-8-10-4-2-5-11(9-17)14(10,18)12-6-3-7-13(15)16-12/h2*3,6-7,10-11,18H,2,4-5,8-9H2,1H3.
What are the key properties of 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol?
9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 622.45 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 158407494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).