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

C17H24ClN5O2 — CID 120818618

IUPAC3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N.Cl
InChIInChI=1S/C17H23N5O2.ClH/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;1H
InChIKeyVBWAEYHILGIBEP-UHFFFAOYSA-N
MW365.87 g/mol
LogP1.19
Rot. Bonds3

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

3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (PubChem CID 120818618) has the molecular formula C17H24ClN5O2 and a molecular weight of 365.87 g/mol. Its IUPAC name is 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
PubChem CID120818618
Molecular FormulaC17H24ClN5O2
Molecular Weight365.87 g/mol
Exact Mass365.16
IUPAC Name3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N.Cl
InChIInChI=1S/C17H23N5O2.ClH/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;1H
InChIKeyVBWAEYHILGIBEP-UHFFFAOYSA-N
XLogP1.19
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]cinnolin-4-one
CID 120815195
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 86785492
3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876
3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 139005823
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279

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;hydrochloride?
The IUPAC name of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (CID 120818618) is 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The canonical SMILES for 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride is CC1(C)CN(C(=O)CCn2nnc3ccccc3c2=O)CCC1N.Cl.
What is the InChIKey of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The InChIKey is VBWAEYHILGIBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.ClH/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;1H.
What are the key properties of 3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride has a molecular weight of 365.87 g/mol, XLogP of 1.19, 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;hydrochloride is sourced from PubChem (CID 120818618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).