3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one

C32H28N8O — CID 11527102

About 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 11527102) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• PubChem CID: 11527102
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• SMILES: O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ncccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C32H28N8O/c41-32-26-19-25(22-5-2-1-3-6-22)28(36-27(26)11-16-35-32)23-9-7-21(8-10-23)20-40-17-12-24(13-18-40)29-37-31(39-38-29)30-33-14-4-15-34-30/h1-11,14-16,19,24H,12-13,17-18,20H2,(H,35,41)(H,37,38,39)
• InChIKey: WHGOLOJWJWTKAV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The IUPAC name of 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (CID 11527102) is 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ncccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The InChIKey is WHGOLOJWJWTKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c41-32-26-19-25(22-5-2-1-3-6-22)28(36-27(26)11-16-35-32)23-9-7-21(8-10-23)20-40-17-12-24(13-18-40)29-37-31(39-38-29)30-33-14-4-15-34-30/h1-11,14-16,19,24H,12-13,17-18,20H2,(H,35,41)(H,37,38,39).

What are the key properties of 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 540.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11527102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).