4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

C14H17BrN2O — CID 114247625

IUPAC4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCc1ccnc(N2CC3CC4CC3C2C4O)c1Br
InChIInChI=1S/C14H17BrN2O/c1-7-2-3-16-14(11(7)15)17-6-9-4-8-5-10(9)12(17)13(8)18/h2-3,8-10,12-13,18H,4-6H2,1H3
InChIKeyDQAONEYWJDNMGO-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.36
Rot. Bonds1

About 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247625) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247625
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCc1ccnc(N2CC3CC4CC3C2C4O)c1Br
InChIInChI=1S/C14H17BrN2O/c1-7-2-3-16-14(11(7)15)17-6-9-4-8-5-10(9)12(17)13(8)18/h2-3,8-10,12-13,18H,4-6H2,1H3
InChIKeyDQAONEYWJDNMGO-UHFFFAOYSA-N
XLogP2.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247625) is 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is Cc1ccnc(N2CC3CC4CC3C2C4O)c1Br.
What is the InChIKey of 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is DQAONEYWJDNMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-7-2-3-16-14(11(7)15)17-6-9-4-8-5-10(9)12(17)13(8)18/h2-3,8-10,12-13,18H,4-6H2,1H3.
What are the key properties of 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 309.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methyl-2-pyridinyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).