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

C19H20N4O3 — CID 56758393

IUPACN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-pyrrol-1-ylbenzamide
SMILESCN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-n4cccc4)cc3)C[C@H]2C1=O
InChIInChI=1S/C19H20N4O3/c1-21-12-17(24)23-11-14(10-16(23)19(21)26)20-18(25)13-4-6-15(7-5-13)22-8-2-3-9-22/h2-9,14,16H,10-12H2,1H3,(H,20,25)/t14-,16-/m0/s1
InChIKeyGKPPZAFVGFREDZ-HOCLYGCPSA-N
MW352.39 g/mol
LogP0.65
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-pyrrol-1-ylbenzamide

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 (PubChem CID 56758393) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 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-pyrrol-1-ylbenzamide.

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-pyrrol-1-ylbenzamide
PubChem CID56758393
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-pyrrol-1-ylbenzamide
SMILESCN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-n4cccc4)cc3)C[C@H]2C1=O
InChIInChI=1S/C19H20N4O3/c1-21-12-17(24)23-11-14(10-16(23)19(21)26)20-18(25)13-4-6-15(7-5-13)22-8-2-3-9-22/h2-9,14,16H,10-12H2,1H3,(H,20,25)/t14-,16-/m0/s1
InChIKeyGKPPZAFVGFREDZ-HOCLYGCPSA-N
XLogP0.65
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(1H-1,2,4-triazol-5-yl)benzamide
CID 56757130
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-(2-methyl-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-8-yl)pyridine-4-carboxamide
CID 3749820
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]-2-(3,4-dimethoxyphenyl)acetamide
CID 56755611
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-pyrrolidin-3-yl-4-pyrrol-1-ylbenzamide
CID 82176966
N-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4-pyrrol-1-ylbenzamide
CID 97039686
N-piperidin-3-yl-4-pyrrol-1-ylbenzamide
CID 127187403
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-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-pyrrol-1-ylbenzamide
CID 54551314
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

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-pyrrol-1-ylbenzamide?
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-pyrrol-1-ylbenzamide (CID 56758393) is 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.
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-pyrrol-1-ylbenzamide?
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-pyrrol-1-ylbenzamide is CN1CC(=O)N2C[C@@H](NC(=O)c3ccc(-n4cccc4)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-pyrrol-1-ylbenzamide?
The InChIKey is GKPPZAFVGFREDZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-21-12-17(24)23-11-14(10-16(23)19(21)26)20-18(25)13-4-6-15(7-5-13)22-8-2-3-9-22/h2-9,14,16H,10-12H2,1H3,(H,20,25)/t14-,16-/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-pyrrol-1-ylbenzamide?
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 has a molecular weight of 352.39 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyrrol-1-ylbenzamide is sourced from PubChem (CID 56758393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).