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

C25H32N8O — CID 175932699

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

3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175932699) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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 Name: 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 175932699
• Molecular Formula: C25H32N8O
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.27
• IUPAC Name: 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: COc1ccc(CN2C3CC2CN(C2(N4CC5CC(C4)N5)C=CC(c4cn[nH]c4)=CN2)C3)cn1
• InChI: InChI=1S/C25H32N8O/c1-34-24-3-2-17(8-26-24)12-33-22-7-23(33)16-32(15-22)25(31-13-20-6-21(14-31)30-20)5-4-18(9-27-25)19-10-28-29-11-19/h2-5,8-11,20-23,27,30H,6-7,12-16H2,1H3,(H,28,29)
• InChIKey: FRJNTDGWEIOJLA-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 175932699) is 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(CN2C3CC2CN(C2(N4CC5CC(C4)N5)C=CC(c4cn[nH]c4)=CN2)C3)cn1.

What is the InChIKey of 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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 FRJNTDGWEIOJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-34-24-3-2-17(8-26-24)12-33-22-7-23(33)16-32(15-22)25(31-13-20-6-21(14-31)30-20)5-4-18(9-27-25)19-10-28-29-11-19/h2-5,8-11,20-23,27,30H,6-7,12-16H2,1H3,(H,28,29).

What are the key properties of 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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 460.59 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-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 175932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).