(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C29H26N4O — CID 69016637

About (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 69016637) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 69016637
• Molecular Formula: C29H26N4O
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.21
• IUPAC Name: (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: C/C(C#N)=C1/c2ccccc2COc2cc(Cn3c(C4CC4)nc4c(C)cc(C)nc43)ccc21
• InChI: InChI=1S/C29H26N4O/c1-17-12-19(3)31-29-27(17)32-28(21-9-10-21)33(29)15-20-8-11-24-25(13-20)34-16-22-6-4-5-7-23(22)26(24)18(2)14-30/h4-8,11-13,21H,9-10,15-16H2,1-3H3/b26-18+
• InChIKey: JJVJYVXLWZUDOL-NLRVBDNBSA-N
• XLogP: 6.21
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 69016637) is (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

What is the SMILES notation for (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccccc2COc2cc(Cn3c(C4CC4)nc4c(C)cc(C)nc43)ccc21.

What is the InChIKey of (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The InChIKey is JJVJYVXLWZUDOL-NLRVBDNBSA-N. The full InChI is InChI=1S/C29H26N4O/c1-17-12-19(3)31-29-27(17)32-28(21-9-10-21)33(29)15-20-8-11-24-25(13-20)34-16-22-6-4-5-7-23(22)26(24)18(2)14-30/h4-8,11-13,21H,9-10,15-16H2,1-3H3/b26-18+.

What are the key properties of (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 446.55 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 69016637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).