(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C21H27N7O3 — CID 154821515

IUPAC(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@H]1[C@@H](C(=O)NCc2ccccn2)C[C@H]2CN(C(=O)c3cn[nH]n3)CC(=O)N21
InChIInChI=1S/C21H27N7O3/c1-13(2)7-18-16(20(30)23-9-14-5-3-4-6-22-14)8-15-11-27(12-19(29)28(15)18)21(31)17-10-24-26-25-17/h3-6,10,13,15-16,18H,7-9,11-12H2,1-2H3,(H,23,30)(H,24,25,26)/t15-,16-,18-/m0/s1
InChIKeyFZPOTMSSQPSESV-BQFCYCMXSA-N
MW425.49 g/mol
LogP0.60
Rot. Bonds6

About (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 154821515) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID154821515
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@H]1[C@@H](C(=O)NCc2ccccn2)C[C@H]2CN(C(=O)c3cn[nH]n3)CC(=O)N21
InChIInChI=1S/C21H27N7O3/c1-13(2)7-18-16(20(30)23-9-14-5-3-4-6-22-14)8-15-11-27(12-19(29)28(15)18)21(31)17-10-24-26-25-17/h3-6,10,13,15-16,18H,7-9,11-12H2,1-2H3,(H,23,30)(H,24,25,26)/t15-,16-,18-/m0/s1
InChIKeyFZPOTMSSQPSESV-BQFCYCMXSA-N
XLogP0.60
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

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ethyl 4-[2-(pyridin-2-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
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CID 93152561
1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
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2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid
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(6S,7S,8aS)-N-(cyclopropylmethyl)-2-(1,5-dimethylpyrazole-3-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154816958

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 154821515) is (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(C)C[C@H]1[C@@H](C(=O)NCc2ccccn2)C[C@H]2CN(C(=O)c3cn[nH]n3)CC(=O)N21.
What is the InChIKey of (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is FZPOTMSSQPSESV-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-13(2)7-18-16(20(30)23-9-14-5-3-4-6-22-14)8-15-11-27(12-19(29)28(15)18)21(31)17-10-24-26-25-17/h3-6,10,13,15-16,18H,7-9,11-12H2,1-2H3,(H,23,30)(H,24,25,26)/t15-,16-,18-/m0/s1.
What are the key properties of (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aS)-6-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-2-(2H-triazole-4-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 154821515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).