7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C16H25N5O3 — CID 91922402

IUPAC7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCC(=O)N1CCC(CC(=O)N2CCc3nn(C)c(=O)n3CC2)CC1
InChIInChI=1S/C16H25N5O3/c1-12(22)19-6-3-13(4-7-19)11-15(23)20-8-5-14-17-18(2)16(24)21(14)10-9-20/h13H,3-11H2,1-2H3
InChIKeyIOTFDUBLJCLLRW-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.38
Rot. Bonds2

About 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922402) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922402
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCC(=O)N1CCC(CC(=O)N2CCc3nn(C)c(=O)n3CC2)CC1
InChIInChI=1S/C16H25N5O3/c1-12(22)19-6-3-13(4-7-19)11-15(23)20-8-5-14-17-18(2)16(24)21(14)10-9-20/h13H,3-11H2,1-2H3
InChIKeyIOTFDUBLJCLLRW-UHFFFAOYSA-N
XLogP-0.38
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Related Compounds

1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
1-(2-cyclopentylacetyl)-4-propyl-1,4-diazepan-5-one
CID 26349680
1-[3-[(3R)-1-acetylpiperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-cyclohexylethanone
CID 92625305
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
1-(4-ethylpiperazin-1-yl)-2-[1-[2-(methylamino)acetyl]piperidin-4-yl]ethanone;hydrochloride
CID 120704431
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
2-cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624089
4-[2-(4-aminocyclohexyl)acetyl]-1-methylpiperazin-2-one
CID 64692911
2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 95217436
(6S)-6-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 97273966
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922402) is 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is CC(=O)N1CCC(CC(=O)N2CCc3nn(C)c(=O)n3CC2)CC1.
What is the InChIKey of 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is IOTFDUBLJCLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-12(22)19-6-3-13(4-7-19)11-15(23)20-8-5-14-17-18(2)16(24)21(14)10-9-20/h13H,3-11H2,1-2H3.
What are the key properties of 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 335.41 g/mol, XLogP of -0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).