4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile

About 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile

4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile (PubChem CID 172568915) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile.

Molecular Properties

Compound Name	4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
PubChem CID	172568915
Molecular Formula	C26H29N7O2
Molecular Weight	471.57 g/mol
Exact Mass	471.24
IUPAC Name	4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
SMILES	C/C(=N\Nc1cc(N2CCOCC2)c2ncn(CC34COC(C#N)(C3)C4)c2n1)c1cccc(C)c1
InChI	InChI=1S/C26H29N7O2/c1-18-4-3-5-20(10-18)19(2)30-31-22-11-21(32-6-8-34-9-7-32)23-24(29-22)33(17-28-23)15-25-12-26(13-25,14-27)35-16-25/h3-5,10-11,17H,6-9,12-13,15-16H2,1-2H3,(H,29,31)/b30-19+
InChIKey	JMAXNIPQEHGVIC-NDZAJKAJSA-N
XLogP	3.49
TPSA	100.59 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?

The IUPAC name of 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile (CID 172568915) is 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile.

What is the SMILES notation for 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?

The canonical SMILES for 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile is C/C(=N\Nc1cc(N2CCOCC2)c2ncn(CC34COC(C#N)(C3)C4)c2n1)c1cccc(C)c1.

What is the InChIKey of 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?

The InChIKey is JMAXNIPQEHGVIC-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-18-4-3-5-20(10-18)19(2)30-31-22-11-21(32-6-8-34-9-7-32)23-24(29-22)33(17-28-23)15-25-12-26(13-25,14-27)35-16-25/h3-5,10-11,17H,6-9,12-13,15-16H2,1-2H3,(H,29,31)/b30-19+.

What are the key properties of 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?

4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile has a molecular weight of 471.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-2-oxabicyclo[2.1.1]hexane-1-carbonitrile is sourced from PubChem (CID 172568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).