5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C27H25N3O4 — CID 123580017

About 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123580017) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123580017
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3cc(-c4ccc(COCN)cc4)oc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C27H25N3O4/c28-15-21-13-20(5-6-25(21)33-22-8-11-31-12-9-22)23-7-10-30-24-14-26(34-27(23)24)19-3-1-18(2-4-19)16-32-17-29/h1-7,10,13-14,22H,8-9,11-12,16-17,29H2
• InChIKey: KZHPOVDMHRPSBS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123580017) is 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3cc(-c4ccc(COCN)cc4)oc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is KZHPOVDMHRPSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c28-15-21-13-20(5-6-25(21)33-22-8-11-31-12-9-22)23-7-10-30-24-14-26(34-27(23)24)19-3-1-18(2-4-19)16-32-17-29/h1-7,10,13-14,22H,8-9,11-12,16-17,29H2.

What are the key properties of 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 455.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123580017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).