3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one

C23H25N5O4 — CID 29034203

About 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one

3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 29034203) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
• PubChem CID: 29034203
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
• SMILES: CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O
• InChI: InChI=1S/C23H25N5O4/c1-2-19(28-22(29)17-5-3-4-6-18(17)24-25-28)23(30)27-11-9-26(10-12-27)14-16-7-8-20-21(13-16)32-15-31-20/h3-8,13,19H,2,9-12,14-15H2,1H3/t19-/m1/s1
• InChIKey: HRWXZOIZRWVOIU-LJQANCHMSA-N
• XLogP: 1.82
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (CID 29034203) is 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O.

What is the InChIKey of 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?

The InChIKey is HRWXZOIZRWVOIU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-2-19(28-22(29)17-5-3-4-6-18(17)24-25-28)23(30)27-11-9-26(10-12-27)14-16-7-8-20-21(13-16)32-15-31-20/h3-8,13,19H,2,9-12,14-15H2,1H3/t19-/m1/s1.

What are the key properties of 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?

3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 435.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 29034203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).