1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea

C17H22N4O3 — CID 56852600

IUPAC1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1
InChIInChI=1S/C17H22N4O3/c1-3-11-4-6-12(7-5-11)19-17(24)20-13-8-14-15(22)18-10(2)16(23)21(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,13-,14-/m0/s1
InChIKeyGYCQWSNMBVPAIY-BPNCWPANSA-N
MW330.39 g/mol
LogP0.86
Rot. Bonds3

About 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea

1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea (PubChem CID 56852600) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
PubChem CID56852600
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1
InChIInChI=1S/C17H22N4O3/c1-3-11-4-6-12(7-5-11)19-17(24)20-13-8-14-15(22)18-10(2)16(23)21(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,13-,14-/m0/s1
InChIKeyGYCQWSNMBVPAIY-BPNCWPANSA-N
XLogP0.86
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea (CID 56852600) is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1.
What is the InChIKey of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea?
The InChIKey is GYCQWSNMBVPAIY-BPNCWPANSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-11-4-6-12(7-5-11)19-17(24)20-13-8-14-15(22)18-10(2)16(23)21(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,13-,14-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea?
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea has a molecular weight of 330.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 56852600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).