8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane

C19H22BrN3O2 — CID 175564251

IUPAC8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOCOc1cccc(N2CC3CCC(C2)N3c2ccnc(Br)c2)c1
InChIInChI=1S/C19H22BrN3O2/c1-24-13-25-18-4-2-3-14(9-18)22-11-16-5-6-17(12-22)23(16)15-7-8-21-19(20)10-15/h2-4,7-10,16-17H,5-6,11-13H2,1H3
InChIKeyVRZRSQSVBFPMPU-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.68
Rot. Bonds5

About 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane

8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 175564251) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID175564251
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOCOc1cccc(N2CC3CCC(C2)N3c2ccnc(Br)c2)c1
InChIInChI=1S/C19H22BrN3O2/c1-24-13-25-18-4-2-3-14(9-18)22-11-16-5-6-17(12-22)23(16)15-7-8-21-19(20)10-15/h2-4,7-10,16-17H,5-6,11-13H2,1H3
InChIKeyVRZRSQSVBFPMPU-UHFFFAOYSA-N
XLogP3.68
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane (CID 175564251) is 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane is COCOc1cccc(N2CC3CCC(C2)N3c2ccnc(Br)c2)c1.
What is the InChIKey of 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is VRZRSQSVBFPMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-24-13-25-18-4-2-3-14(9-18)22-11-16-5-6-17(12-22)23(16)15-7-8-21-19(20)10-15/h2-4,7-10,16-17H,5-6,11-13H2,1H3.
What are the key properties of 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane?
8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 404.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-4-pyridinyl)-3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 175564251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).