1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile

C30H31N9O — CID 167067531

About 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile

1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile (PubChem CID 167067531) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile
• PubChem CID: 167067531
• Molecular Formula: C30H31N9O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.27
• IUPAC Name: 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile
• SMILES: [H]/N=C/C(C#N)=C1/C(c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)=CC(N2CC(C#N)C2)=CN1C
• InChI: InChI=1S/C30H31N9O/c1-36-17-24(37-14-21(9-31)15-37)8-27(30(36)23(10-32)11-33)22-4-5-28(34-13-22)38-18-25-7-26(19-38)39(25)16-20-3-6-29(40-2)35-12-20/h3-6,8,10,12-13,17,21,25-26,32H,7,14-16,18-19H2,1-2H3/b30-23+,32-10+
• InChIKey: FEUVVZWDLPIKGW-BIRQDYADSA-N
• XLogP: 3.00
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile (CID 167067531) is 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile is [H]/N=C/C(C#N)=C1/C(c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)=CC(N2CC(C#N)C2)=CN1C.

What is the InChIKey of 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile?

The InChIKey is FEUVVZWDLPIKGW-BIRQDYADSA-N. The full InChI is InChI=1S/C30H31N9O/c1-36-17-24(37-14-21(9-31)15-37)8-27(30(36)23(10-32)11-33)22-4-5-28(34-13-22)38-18-25-7-26(19-38)39(25)16-20-3-6-29(40-2)35-12-20/h3-6,8,10,12-13,17,21,25-26,32H,7,14-16,18-19H2,1-2H3/b30-23+,32-10+.

What are the key properties of 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile?

1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile has a molecular weight of 533.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6E)-6-(1-cyano-2-iminoethylidene)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-methyl-3-pyridinyl]azetidine-3-carbonitrile is sourced from PubChem (CID 167067531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).