(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane

C17H19N3O2 — CID 12016228

IUPAC(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1ccc(Oc2cncc(N3C[C@@H]4C[C@H]3CN4)c2)cc1
InChIInChI=1S/C17H19N3O2/c1-21-15-2-4-16(5-3-15)22-17-7-14(8-18-10-17)20-11-12-6-13(20)9-19-12/h2-5,7-8,10,12-13,19H,6,9,11H2,1H3/t12-,13-/m0/s1
InChIKeyXUESYYQZEXXTQK-STQMWFEESA-N
MW297.36 g/mol
LogP2.43
Rot. Bonds4

About (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 12016228) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID12016228
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1ccc(Oc2cncc(N3C[C@@H]4C[C@H]3CN4)c2)cc1
InChIInChI=1S/C17H19N3O2/c1-21-15-2-4-16(5-3-15)22-17-7-14(8-18-10-17)20-11-12-6-13(20)9-19-12/h2-5,7-8,10,12-13,19H,6,9,11H2,1H3/t12-,13-/m0/s1
InChIKeyXUESYYQZEXXTQK-STQMWFEESA-N
XLogP2.43
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane (CID 12016228) is (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane is COc1ccc(Oc2cncc(N3C[C@@H]4C[C@H]3CN4)c2)cc1.
What is the InChIKey of (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XUESYYQZEXXTQK-STQMWFEESA-N. The full InChI is InChI=1S/C17H19N3O2/c1-21-15-2-4-16(5-3-15)22-17-7-14(8-18-10-17)20-11-12-6-13(20)9-19-12/h2-5,7-8,10,12-13,19H,6,9,11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 297.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 12016228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).