3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

C22H24N4O3 — CID 46408551

About 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 46408551) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 46408551
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
• SMILES: O=C(CCn1nnc2ccccc2c1=O)N1CCC(C(O)c2ccccc2)CC1
• InChI: InChI=1S/C22H24N4O3/c27-20(12-15-26-22(29)18-8-4-5-9-19(18)23-24-26)25-13-10-17(11-14-25)21(28)16-6-2-1-3-7-16/h1-9,17,21,28H,10-15H2
• InChIKey: BXBBEYXYBFOGTG-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 46408551) is 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(CCn1nnc2ccccc2c1=O)N1CCC(C(O)c2ccccc2)CC1.

What is the InChIKey of 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?

The InChIKey is BXBBEYXYBFOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-20(12-15-26-22(29)18-8-4-5-9-19(18)23-24-26)25-13-10-17(11-14-25)21(28)16-6-2-1-3-7-16/h1-9,17,21,28H,10-15H2.

What are the key properties of 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?

3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 392.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 46408551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).