3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C17H23N5O2 — CID 120818619

IUPAC3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N
InChIInChI=1S/C17H23N5O2/c1-17(2)11-21(9-7-14(17)18)15(23)8-10-22-16(24)12-5-3-4-6-13(12)19-20-22/h3-6,14H,7-11,18H2,1-2H3
InChIKeyZFKHLDSYQOXWAD-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.77
Rot. Bonds3

About 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 120818619) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID120818619
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N
InChIInChI=1S/C17H23N5O2/c1-17(2)11-21(9-7-14(17)18)15(23)8-10-22-16(24)12-5-3-4-6-13(12)19-20-22/h3-6,14H,7-11,18H2,1-2H3
InChIKeyZFKHLDSYQOXWAD-UHFFFAOYSA-N
XLogP0.77
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 120818619) is 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is CC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N.
What is the InChIKey of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ZFKHLDSYQOXWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2)11-21(9-7-14(17)18)15(23)8-10-22-16(24)12-5-3-4-6-13(12)19-20-22/h3-6,14H,7-11,18H2,1-2H3.
What are the key properties of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 329.40 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 120818619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).