5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C32H36N4O6 — CID 134565903

About 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 134565903) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 134565903
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1cc(C(O)N(C)CCO)cnc1-c1cc2ncc(C(C)C)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1
• InChI: InChI=1S/C32H36N4O6/c1-19(2)24-18-34-25-15-28(30-27(39-4)14-22(17-35-30)32(38)36(3)9-10-37)42-31(25)29(24)20-5-6-26(21(13-20)16-33)41-23-7-11-40-12-8-23/h5-6,13-15,17-19,23,32,37-38H,7-12H2,1-4H3
• InChIKey: DOFOCWUGHJRJDF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 134.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 134565903) is 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(C(O)N(C)CCO)cnc1-c1cc2ncc(C(C)C)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.

What is the InChIKey of 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is DOFOCWUGHJRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-19(2)24-18-34-25-15-28(30-27(39-4)14-22(17-35-30)32(38)36(3)9-10-37)42-31(25)29(24)20-5-6-26(21(13-20)16-33)41-23-7-11-40-12-8-23/h5-6,13-15,17-19,23,32,37-38H,7-12H2,1-4H3.

What are the key properties of 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 572.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]-3-methoxy-2-pyridinyl]-6-propan-2-ylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 134565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).