1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea

C20H28N4O3 — CID 126461486

IUPAC1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1
InChIInChI=1S/C20H28N4O3/c1-11(2)5-16-19(26)24-10-15(9-17(24)18(25)23-16)22-20(27)21-14-7-12(3)6-13(4)8-14/h6-8,11,15-17H,5,9-10H2,1-4H3,(H,23,25)(H2,21,22,27)/t15-,16+,17-/m0/s1
InChIKeySYEYUGMZBSHQDA-BBWFWOEESA-N
MW372.47 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea

1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea (PubChem CID 126461486) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
PubChem CID126461486
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1
InChIInChI=1S/C20H28N4O3/c1-11(2)5-16-19(26)24-10-15(9-17(24)18(25)23-16)22-20(27)21-14-7-12(3)6-13(4)8-14/h6-8,11,15-17H,5,9-10H2,1-4H3,(H,23,25)(H2,21,22,27)/t15-,16+,17-/m0/s1
InChIKeySYEYUGMZBSHQDA-BBWFWOEESA-N
XLogP1.94
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea (CID 126461486) is 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is SYEYUGMZBSHQDA-BBWFWOEESA-N. The full InChI is InChI=1S/C20H28N4O3/c1-11(2)5-16-19(26)24-10-15(9-17(24)18(25)23-16)22-20(27)21-14-7-12(3)6-13(4)8-14/h6-8,11,15-17H,5,9-10H2,1-4H3,(H,23,25)(H2,21,22,27)/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea?
1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 126461486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).