N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide

C21H30N4O3 — CID 154579807

IUPACN-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN3C(=O)CN(CC(C)C)C(=O)C3C2)cc1C
InChIInChI=1S/C21H30N4O3/c1-14(2)11-24-13-19(26)25-9-5-8-23(12-18(25)20(24)27)21(28)22-17-7-6-15(3)16(4)10-17/h6-7,10,14,18H,5,8-9,11-13H2,1-4H3,(H,22,28)
InChIKeyNEWJUXXYPDYNMF-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.24
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide

N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide (PubChem CID 154579807) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide
PubChem CID154579807
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN3C(=O)CN(CC(C)C)C(=O)C3C2)cc1C
InChIInChI=1S/C21H30N4O3/c1-14(2)11-24-13-19(26)25-9-5-8-23(12-18(25)20(24)27)21(28)22-17-7-6-15(3)16(4)10-17/h6-7,10,14,18H,5,8-9,11-13H2,1-4H3,(H,22,28)
InChIKeyNEWJUXXYPDYNMF-UHFFFAOYSA-N
XLogP2.24
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide with MolForge

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Related Compounds

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CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
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N-(3,4-dimethylphenyl)-N-ethyl-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
CID 4388614
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CID 4685800
1-(3,4-Dimethylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6468665
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1-[1-(4-Acetyl-piperazine-1-carbonyl)-cyclohexyl]-3-p-tolyl-urea
CID 6487857
3-[4-(4-Benzyl-piperazin-1-yl)-butyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 10863712
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CID 11610693
6-(3-Ethyl-4-methyl-phenylamino)-3-(2-oxo-propyl)-1H-pyrimidine-2,4-dione
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3-(4-Azido-butyl)-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide (CID 154579807) is N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide is Cc1ccc(NC(=O)N2CCCN3C(=O)CN(CC(C)C)C(=O)C3C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide?
The InChIKey is NEWJUXXYPDYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)11-24-13-19(26)25-9-5-8-23(12-18(25)20(24)27)21(28)22-17-7-6-15(3)16(4)10-17/h6-7,10,14,18H,5,8-9,11-13H2,1-4H3,(H,22,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide?
N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(2-methylpropyl)-1,4-dioxo-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 154579807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).