3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C22H28N6O2 — CID 155408987

IUPAC3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCCOC1(N2CC3CC(C2)N3Cc2ccc(OC)nc2)C=CC(c2cn[nH]c2)=CN1
InChIInChI=1S/C22H28N6O2/c1-3-30-22(7-6-17(10-24-22)18-11-25-26-12-18)27-14-19-8-20(15-27)28(19)13-16-4-5-21(29-2)23-9-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3,(H,25,26)
InChIKeyMTKPHCNAJRDREA-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.96
Rot. Bonds7

About 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 155408987) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID155408987
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCCOC1(N2CC3CC(C2)N3Cc2ccc(OC)nc2)C=CC(c2cn[nH]c2)=CN1
InChIInChI=1S/C22H28N6O2/c1-3-30-22(7-6-17(10-24-22)18-11-25-26-12-18)27-14-19-8-20(15-27)28(19)13-16-4-5-21(29-2)23-9-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3,(H,25,26)
InChIKeyMTKPHCNAJRDREA-UHFFFAOYSA-N
XLogP1.96
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 155408987) is 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is CCOC1(N2CC3CC(C2)N3Cc2ccc(OC)nc2)C=CC(c2cn[nH]c2)=CN1.
What is the InChIKey of 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is MTKPHCNAJRDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-30-22(7-6-17(10-24-22)18-11-25-26-12-18)27-14-19-8-20(15-27)28(19)13-16-4-5-21(29-2)23-9-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 408.51 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 155408987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).