[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

C21H24BrN3O3 — CID 90411715

IUPAC[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(Br)cn1)C2
InChIInChI=1S/C21H24BrN3O3/c1-3-27-18-8-4-13(2)24-20(18)21(26)25-16-6-7-17(25)14(10-16)12-28-19-9-5-15(22)11-23-19/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3
InChIKeyAVLWQXTVVHIWGD-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.02
Rot. Bonds6

About [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (PubChem CID 90411715) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
PubChem CID90411715
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(Br)cn1)C2
InChIInChI=1S/C21H24BrN3O3/c1-3-27-18-8-4-13(2)24-20(18)21(26)25-16-6-7-17(25)14(10-16)12-28-19-9-5-15(22)11-23-19/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3
InChIKeyAVLWQXTVVHIWGD-UHFFFAOYSA-N
XLogP4.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The IUPAC name of [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (CID 90411715) is [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(Br)cn1)C2.
What is the InChIKey of [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The InChIKey is AVLWQXTVVHIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-3-27-18-8-4-13(2)24-20(18)21(26)25-16-6-7-17(25)14(10-16)12-28-19-9-5-15(22)11-23-19/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3.
What are the key properties of [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
[2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone has a molecular weight of 446.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 90411715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).