1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide

C16H23N7O4 — CID 3703996

IUPAC1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide
SMILESCC(C)CC1NC(=O)C2CC(n3nnc(C(N)=O)c3C(N)=O)CCN2C1=O
InChIInChI=1S/C16H23N7O4/c1-7(2)5-9-16(27)22-4-3-8(6-10(22)15(26)19-9)23-12(14(18)25)11(13(17)24)20-21-23/h7-10H,3-6H2,1-2H3,(H2,17,24)(H2,18,25)(H,19,26)
InChIKeyVBSRNLHDKLRWAG-UHFFFAOYSA-N
MW377.41 g/mol
LogP-1.45
Rot. Bonds5

About 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide

1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide (PubChem CID 3703996) has the molecular formula C16H23N7O4 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide
PubChem CID3703996
Molecular FormulaC16H23N7O4
Molecular Weight377.41 g/mol
Exact Mass377.18
IUPAC Name1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide
SMILESCC(C)CC1NC(=O)C2CC(n3nnc(C(N)=O)c3C(N)=O)CCN2C1=O
InChIInChI=1S/C16H23N7O4/c1-7(2)5-9-16(27)22-4-3-8(6-10(22)15(26)19-9)23-12(14(18)25)11(13(17)24)20-21-23/h7-10H,3-6H2,1-2H3,(H2,17,24)(H2,18,25)(H,19,26)
InChIKeyVBSRNLHDKLRWAG-UHFFFAOYSA-N
XLogP-1.45
TPSA166.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]cyclohexanecarboxamide
CID 3863800
(7R,9aR)-2-(cyclopropylmethyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853247
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
CID 126461486
(7R,9aR)-2-(3,5-difluorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852321
(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 171350798
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163079818
(7R,9aR)-2-(2-chlorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857666
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide?
The IUPAC name of 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide (CID 3703996) is 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide?
The canonical SMILES for 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide is CC(C)CC1NC(=O)C2CC(n3nnc(C(N)=O)c3C(N)=O)CCN2C1=O.
What is the InChIKey of 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide?
The InChIKey is VBSRNLHDKLRWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O4/c1-7(2)5-9-16(27)22-4-3-8(6-10(22)15(26)19-9)23-12(14(18)25)11(13(17)24)20-21-23/h7-10H,3-6H2,1-2H3,(H2,17,24)(H2,18,25)(H,19,26).
What are the key properties of 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide?
1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide has a molecular weight of 377.41 g/mol, XLogP of -1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 3703996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).