(2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile

C32H37N9O2 — CID 174007833

About (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile

(2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile (PubChem CID 174007833) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile.

Molecular Properties

• Compound Name: (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile
• PubChem CID: 174007833
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile
• SMILES: C=C/C(C#N)=c1\ncc(OCCN2CC3CC(C2)N3)cc1=C1C=NC(N2CC3CC(C2)N3Cc2ccc(OC)nc2)=CN1
• InChI: InChI=1S/C32H37N9O2/c1-3-22(11-33)32-28(10-27(13-37-32)43-7-6-39-17-23-8-24(18-39)38-23)29-14-35-30(15-34-29)40-19-25-9-26(20-40)41(25)16-21-4-5-31(42-2)36-12-21/h3-5,10,12-15,23-26,34,38H,1,6-9,16-20H2,2H3/b29-28?,32-22+
• InChIKey: SYZUJAOGEUAVGF-RUUTYLALSA-N
• XLogP: 0.31
• TPSA: 114.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile?

The IUPAC name of (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile (CID 174007833) is (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile.

What is the SMILES notation for (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile?

The canonical SMILES for (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile is C=C/C(C#N)=c1\ncc(OCCN2CC3CC(C2)N3)cc1=C1C=NC(N2CC3CC(C2)N3Cc2ccc(OC)nc2)=CN1.

What is the InChIKey of (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile?

The InChIKey is SYZUJAOGEUAVGF-RUUTYLALSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-3-22(11-33)32-28(10-27(13-37-32)43-7-6-39-17-23-8-24(18-39)38-23)29-14-35-30(15-34-29)40-19-25-9-26(20-40)41(25)16-21-4-5-31(42-2)36-12-21/h3-5,10,12-15,23-26,34,38H,1,6-9,16-20H2,2H3/b29-28?,32-22+.

What are the key properties of (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile?

(2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile has a molecular weight of 579.71 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[5-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1H-pyrazin-2-ylidene]-2-pyridinylidene]but-3-enenitrile is sourced from PubChem (CID 174007833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).