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

C17H28N4O3 — CID 126460985

IUPAC1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)NC3CCCCC3)CN2C1=O
InChIInChI=1S/C17H28N4O3/c1-2-6-13-16(23)21-10-12(9-14(21)15(22)20-13)19-17(24)18-11-7-4-3-5-8-11/h11-14H,2-10H2,1H3,(H,20,22)(H2,18,19,24)/t12-,13-,14-/m0/s1
InChIKeyWUVGGCDYWJUQJM-IHRRRGAJSA-N
MW336.44 g/mol
LogP0.89
Rot. Bonds4

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

1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea (PubChem CID 126460985) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
PubChem CID126460985
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)NC3CCCCC3)CN2C1=O
InChIInChI=1S/C17H28N4O3/c1-2-6-13-16(23)21-10-12(9-14(21)15(22)20-13)19-17(24)18-11-7-4-3-5-8-11/h11-14H,2-10H2,1H3,(H,20,22)(H2,18,19,24)/t12-,13-,14-/m0/s1
InChIKeyWUVGGCDYWJUQJM-IHRRRGAJSA-N
XLogP0.89
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea (CID 126460985) is 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)NC3CCCCC3)CN2C1=O.
What is the InChIKey of 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea?
The InChIKey is WUVGGCDYWJUQJM-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-2-6-13-16(23)21-10-12(9-14(21)15(22)20-13)19-17(24)18-11-7-4-3-5-8-11/h11-14H,2-10H2,1H3,(H,20,22)(H2,18,19,24)/t12-,13-,14-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea?
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea has a molecular weight of 336.44 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea is sourced from PubChem (CID 126460985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).