N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

C17H18N6O3 — CID 56757130

IUPACN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@H]2C1=O
InChIInChI=1S/C17H18N6O3/c1-22-8-14(24)23-7-12(6-13(23)17(22)26)20-16(25)11-4-2-10(3-5-11)15-18-9-19-21-15/h2-5,9,12-13H,6-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m0/s1
InChIKeyDGZORCNZGXRZGD-STQMWFEESA-N
MW354.37 g/mol
LogP-0.36
Rot. Bonds3

About N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 56757130) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID56757130
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@H]2C1=O
InChIInChI=1S/C17H18N6O3/c1-22-8-14(24)23-7-12(6-13(23)17(22)26)20-16(25)11-4-2-10(3-5-11)15-18-9-19-21-15/h2-5,9,12-13H,6-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m0/s1
InChIKeyDGZORCNZGXRZGD-STQMWFEESA-N
XLogP-0.36
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide with MolForge

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Related Compounds

N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-pyrrol-1-ylbenzamide
CID 56758393
N-(2-methyl-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-8-yl)pyridine-4-carboxamide
CID 3749820
N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
CID 56745047
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-5-(2-methylpyrimidin-4-yl)benzamide
CID 169418995
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 56756457
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 121494874
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 56755611
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
N-[11-(methylamino)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1,3-dioxoisoindole-5-carboxamide
CID 169211230
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
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide (CID 56757130) is N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide is CN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@H]2C1=O.
What is the InChIKey of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is DGZORCNZGXRZGD-STQMWFEESA-N. The full InChI is InChI=1S/C17H18N6O3/c1-22-8-14(24)23-7-12(6-13(23)17(22)26)20-16(25)11-4-2-10(3-5-11)15-18-9-19-21-15/h2-5,9,12-13H,6-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 354.37 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 56757130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).