3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

C26H27N5O — CID 42870721

About 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 42870721) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 42870721
• Molecular Formula: C26H27N5O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.22
• IUPAC Name: 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1
• InChI: InChI=1S/C26H27N5O/c27-17-20-8-7-9-21(16-20)18-30-15-12-24-23(19-30)25(32-22-10-3-1-4-11-22)29-26(28-24)31-13-5-2-6-14-31/h1,3-4,7-11,16H,2,5-6,12-15,18-19H2
• InChIKey: ZVZUVWDKHFQHHI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The IUPAC name of 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 42870721) is 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

What is the SMILES notation for 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The canonical SMILES for 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1.

What is the InChIKey of 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The InChIKey is ZVZUVWDKHFQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c27-17-20-8-7-9-21(16-20)18-30-15-12-24-23(19-30)25(32-22-10-3-1-4-11-22)29-26(28-24)31-13-5-2-6-14-31/h1,3-4,7-11,16H,2,5-6,12-15,18-19H2.

What are the key properties of 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 425.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 42870721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).