3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

C24H24N4O5 — CID 33187138

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C24H24N4O5/c29-22(9-12-28-24(31)18-3-1-2-4-19(18)25-26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)33-14-13-32-20/h1-6,15-16H,7-14H2
InChIKeyMSVQYLCUCBKTPC-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.07
Rot. Bonds5

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 33187138) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID33187138
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C24H24N4O5/c29-22(9-12-28-24(31)18-3-1-2-4-19(18)25-26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)33-14-13-32-20/h1-6,15-16H,7-14H2
InChIKeyMSVQYLCUCBKTPC-UHFFFAOYSA-N
XLogP2.07
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 41311004
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55955874
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
CID 17467824
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 52672158
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 33187138) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MSVQYLCUCBKTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-22(9-12-28-24(31)18-3-1-2-4-19(18)25-26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)33-14-13-32-20/h1-6,15-16H,7-14H2.
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 448.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 33187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).