5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile

C31H31N3O5 — CID 139538392

About 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile

5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile (PubChem CID 139538392) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile
• PubChem CID: 139538392
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile
• SMILES: COC1CC(Oc2ccc(-c3ccnc4cc(-c5ccc(C(O)N(C)C)cc5)oc34)cc2C#N)CC2(CC2)O1
• InChI: InChI=1S/C31H31N3O5/c1-34(2)30(35)20-6-4-19(5-7-20)27-16-25-29(38-27)24(10-13-33-25)21-8-9-26(22(14-21)18-32)37-23-15-28(36-3)39-31(17-23)11-12-31/h4-10,13-14,16,23,28,30,35H,11-12,15,17H2,1-3H3
• InChIKey: HHSRUBOBFVQRPC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile?

The IUPAC name of 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile (CID 139538392) is 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile.

What is the SMILES notation for 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile?

The canonical SMILES for 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile is COC1CC(Oc2ccc(-c3ccnc4cc(-c5ccc(C(O)N(C)C)cc5)oc34)cc2C#N)CC2(CC2)O1.

What is the InChIKey of 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile?

The InChIKey is HHSRUBOBFVQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-34(2)30(35)20-6-4-19(5-7-20)27-16-25-29(38-27)24(10-13-33-25)21-8-9-26(22(14-21)18-32)37-23-15-28(36-3)39-31(17-23)11-12-31/h4-10,13-14,16,23,28,30,35H,11-12,15,17H2,1-3H3.

What are the key properties of 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile?

5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile has a molecular weight of 525.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[dimethylamino(hydroxy)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]benzonitrile is sourced from PubChem (CID 139538392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).