2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

C21H33N5O3 — CID 154579813

IUPAC2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCN2C(=O)CN(CC(C)C)C(=O)C2C1
InChIInChI=1S/C21H33N5O3/c1-14(2)11-25-13-20(28)26-10-6-9-24(12-18(26)21(25)29)19(27)8-7-17-15(3)22-23(5)16(17)4/h14,18H,6-13H2,1-5H3
InChIKeyWFEGCNRESDGOJQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP0.90
Rot. Bonds5

About 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (PubChem CID 154579813) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.

Molecular Properties

Compound Name2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
PubChem CID154579813
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCN2C(=O)CN(CC(C)C)C(=O)C2C1
InChIInChI=1S/C21H33N5O3/c1-14(2)11-25-13-20(28)26-10-6-9-24(12-18(26)21(25)29)19(27)8-7-17-15(3)22-23(5)16(17)4/h14,18H,6-13H2,1-5H3
InChIKeyWFEGCNRESDGOJQ-UHFFFAOYSA-N
XLogP0.90
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione with MolForge

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
N-(2-fluorophenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide
CID 154579773
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
CID 31097234
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
(1R,2R,9R)-11-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195029
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95289375

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The IUPAC name of 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (CID 154579813) is 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.
What is the SMILES notation for 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The canonical SMILES for 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is Cc1nn(C)c(C)c1CCC(=O)N1CCCN2C(=O)CN(CC(C)C)C(=O)C2C1.
What is the InChIKey of 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The InChIKey is WFEGCNRESDGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14(2)11-25-13-20(28)26-10-6-9-24(12-18(26)21(25)29)19(27)8-7-17-15(3)22-23(5)16(17)4/h14,18H,6-13H2,1-5H3.
What are the key properties of 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione has a molecular weight of 403.53 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is sourced from PubChem (CID 154579813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).