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

C17H28N4O3 — CID 11865770

IUPAC1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
SMILESCC(C)[C@H]1NC(=O)[C@@H]2[C@@H](NC(=O)NC3CCCCC3)CCN2C1=O
InChIInChI=1S/C17H28N4O3/c1-10(2)13-16(23)21-9-8-12(14(21)15(22)20-13)19-17(24)18-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3,(H,20,22)(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyKURZQBKKLUVFHC-MJBXVCDLSA-N
MW336.44 g/mol
LogP0.74
Rot. Bonds3

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

1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea (PubChem CID 11865770) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
PubChem CID11865770
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
SMILESCC(C)[C@H]1NC(=O)[C@@H]2[C@@H](NC(=O)NC3CCCCC3)CCN2C1=O
InChIInChI=1S/C17H28N4O3/c1-10(2)13-16(23)21-9-8-12(14(21)15(22)20-13)19-17(24)18-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3,(H,20,22)(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyKURZQBKKLUVFHC-MJBXVCDLSA-N
XLogP0.74
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea (CID 11865770) is 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea is CC(C)[C@H]1NC(=O)[C@@H]2[C@@H](NC(=O)NC3CCCCC3)CCN2C1=O.
What is the InChIKey of 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea?
The InChIKey is KURZQBKKLUVFHC-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(2)13-16(23)21-9-8-12(14(21)15(22)20-13)19-17(24)18-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3,(H,20,22)(H2,18,19,24)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea?
1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea has a molecular weight of 336.44 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea is sourced from PubChem (CID 11865770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).