3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C16H18ClN5O — CID 134436290

About 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134436290) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 134436290
• Molecular Formula: C16H18ClN5O
• Molecular Weight: 331.81 g/mol
• Exact Mass: 331.12
• IUPAC Name: 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: COc1ccc(CN2C3CC2CN(c2cnc(Cl)cn2)C3)cn1
• InChI: InChI=1S/C16H18ClN5O/c1-23-16-3-2-11(5-20-16)8-22-12-4-13(22)10-21(9-12)15-7-18-14(17)6-19-15/h2-3,5-7,12-13H,4,8-10H2,1H3
• InChIKey: HIFVEGONPGKERQ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.81
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 134436290) is 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(CN2C3CC2CN(c2cnc(Cl)cn2)C3)cn1.

What is the InChIKey of 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is HIFVEGONPGKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-23-16-3-2-11(5-20-16)8-22-12-4-13(22)10-21(9-12)15-7-18-14(17)6-19-15/h2-3,5-7,12-13H,4,8-10H2,1H3.

What are the key properties of 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 331.81 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134436290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).