5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C31H32N4O5 — CID 139538403

About 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 139538403) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 139538403
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1cc(C(O)N2CCCCC2)cnc1-c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1
• InChI: InChI=1S/C31H32N4O5/c1-37-27-16-22(31(36)35-11-3-2-4-12-35)19-34-29(27)28-17-25-30(40-28)24(7-10-33-25)20-5-6-26(21(15-20)18-32)39-23-8-13-38-14-9-23/h5-7,10,15-17,19,23,31,36H,2-4,8-9,11-14H2,1H3
• InChIKey: DCGMRWPKJVODPE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 139538403) is 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(C(O)N2CCCCC2)cnc1-c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.

What is the InChIKey of 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is DCGMRWPKJVODPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-37-27-16-22(31(36)35-11-3-2-4-12-35)19-34-29(27)28-17-25-30(40-28)24(7-10-33-25)20-5-6-26(21(15-20)18-32)39-23-8-13-38-14-9-23/h5-7,10,15-17,19,23,31,36H,2-4,8-9,11-14H2,1H3.

What are the key properties of 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 540.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[hydroxy(piperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 139538403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).