4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H30N8O — CID 146660574

About 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146660574) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146660574
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#CC(=C)/C(=C\CCN1C2CC1CN(c1ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn1)C2)OC
• InChI: InChI=1S/C31H30N8O/c1-5-21(2)29(40-4)7-6-10-38-26-12-27(38)20-37(19-26)30-9-8-22(14-33-30)28-11-23(25-16-34-36(3)17-25)18-39-31(28)24(13-32)15-35-39/h1,7-9,11,14-18,26-27H,2,6,10,12,19-20H2,3-4H3/b29-7+
• InChIKey: ZJMGXIUHJNOLAW-HBRQFSJYSA-N
• XLogP: 4.04
• TPSA: 87.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146660574) is 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#CC(=C)/C(=C\CCN1C2CC1CN(c1ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn1)C2)OC.

What is the InChIKey of 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is ZJMGXIUHJNOLAW-HBRQFSJYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-5-21(2)29(40-4)7-6-10-38-26-12-27(38)20-37(19-26)30-9-8-22(14-33-30)28-11-23(25-16-34-36(3)17-25)18-39-31(28)24(13-32)15-35-39/h1,7-9,11,14-18,26-27H,2,6,10,12,19-20H2,3-4H3/b29-7+.

What are the key properties of 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 530.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(E)-4-methoxy-5-methylidenehept-3-en-6-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).