6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H29N9O — CID 164847390

About 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 164847390) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 164847390
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]C1(C)CN(c2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)C1
• InChI: InChI=1S/C30H29N9O/c1-30(32-2)18-37(19-30)23-9-26(29-22(10-31)13-35-39(29)17-23)21-5-6-27(33-12-21)36-15-24-8-25(16-36)38(24)14-20-4-7-28(40-3)34-11-20/h4-7,9,11-13,17,24-25H,8,14-16,18-19H2,1,3H3
• InChIKey: RCGJGPYHXIZHOS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 90.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164847390) is 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is [C-]#[N+]C1(C)CN(c2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OC)nc4)nc3)c3c(C#N)cnn3c2)C1.

What is the InChIKey of 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is RCGJGPYHXIZHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-30(32-2)18-37(19-30)23-9-26(29-22(10-31)13-35-39(29)17-23)21-5-6-27(33-12-21)36-15-24-8-25(16-36)38(24)14-20-4-7-28(40-3)34-11-20/h4-7,9,11-13,17,24-25H,8,14-16,18-19H2,1,3H3.

What are the key properties of 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 531.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-isocyano-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164847390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).