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

C33H29N7O2 — CID 135503073

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

2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (PubChem CID 135503073) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• PubChem CID: 135503073
• Molecular Formula: C33H29N7O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• SMILES: O=c1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n2)c[nH]1
• InChI: InChI=1S/C33H29N7O2/c41-29-11-10-25(19-35-29)32-37-31(38-39-32)24-13-16-40(17-14-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)18-27-28(36-30)12-15-34-33(27)42/h1-12,15,18-19,24H,13-14,16-17,20H2,(H,34,42)(H,35,41)(H,37,38,39)
• InChIKey: WODXCEOADJHAKH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (CID 135503073) is 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

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

The canonical SMILES for 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is O=c1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n2)c[nH]1.

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

The InChIKey is WODXCEOADJHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c41-29-11-10-25(19-35-29)32-37-31(38-39-32)24-13-16-40(17-14-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)18-27-28(36-30)12-15-34-33(27)42/h1-12,15,18-19,24H,13-14,16-17,20H2,(H,34,42)(H,35,41)(H,37,38,39).

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

2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one has a molecular weight of 555.64 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-(6-oxo-1H-pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 135503073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).