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

C16H21N5O2 — CID 120572620

IUPAC3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1NCCN(C(=O)CCn2nnc3ccccc3c2=O)C1C
InChIInChI=1S/C16H21N5O2/c1-11-12(2)20(10-8-17-11)15(22)7-9-21-16(23)13-5-3-4-6-14(13)18-19-21/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyXDKIMCHGAQWYJU-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.39
Rot. Bonds3

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

3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 120572620) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID120572620
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1NCCN(C(=O)CCn2nnc3ccccc3c2=O)C1C
InChIInChI=1S/C16H21N5O2/c1-11-12(2)20(10-8-17-11)15(22)7-9-21-16(23)13-5-3-4-6-14(13)18-19-21/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyXDKIMCHGAQWYJU-UHFFFAOYSA-N
XLogP0.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 120572620) is 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is CC1NCCN(C(=O)CCn2nnc3ccccc3c2=O)C1C.
What is the InChIKey of 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XDKIMCHGAQWYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-12(2)20(10-8-17-11)15(22)7-9-21-16(23)13-5-3-4-6-14(13)18-19-21/h3-6,11-12,17H,7-10H2,1-2H3.
What are the key properties of 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 315.38 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 120572620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).