1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile

C31H32N8O2 — CID 170536532

About 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile

1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile (PubChem CID 170536532) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile
• PubChem CID: 170536532
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(C#N)CCC5)cnc4/C(C#N)=C\N)cn2)C3)cn1
• InChI: InChI=1S/C31H32N8O2/c1-40-29-6-3-21(13-36-29)16-39-24-9-25(39)18-38(17-24)28-5-4-22(14-35-28)27-10-26(15-37-30(27)23(11-32)12-33)41-20-31(19-34)7-2-8-31/h3-6,10-11,13-15,24-25H,2,7-9,16-18,20,32H2,1H3/b23-11-
• InChIKey: WZNWFQOBTWRQAF-KSEXSDGBSA-N
• XLogP: 3.91
• TPSA: 137.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile (CID 170536532) is 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(C#N)CCC5)cnc4/C(C#N)=C\N)cn2)C3)cn1.

What is the InChIKey of 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile?

The InChIKey is WZNWFQOBTWRQAF-KSEXSDGBSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-40-29-6-3-21(13-36-29)16-39-24-9-25(39)18-38(17-24)28-5-4-22(14-35-28)27-10-26(15-37-30(27)23(11-32)12-33)41-20-31(19-34)7-2-8-31/h3-6,10-11,13-15,24-25H,2,7-9,16-18,20,32H2,1H3/b23-11-.

What are the key properties of 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile?

1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile has a molecular weight of 548.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]oxymethyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 170536532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).