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

C16H19ClN4O4 — CID 56852237

IUPAC1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
SMILESC[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN2C1=O
InChIInChI=1S/C16H19ClN4O4/c1-8(22)13-15(24)21-7-11(6-12(21)14(23)20-13)19-16(25)18-10-4-2-3-9(17)5-10/h2-5,8,11-13,22H,6-7H2,1H3,(H,20,23)(H2,18,19,25)/t8-,11-,12-,13+/m0/s1
InChIKeyGKYMIMZSJJPUIA-ZBPZKIAKSA-N
MW366.81 g/mol
LogP0.31
Rot. Bonds3

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

1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea (PubChem CID 56852237) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
PubChem CID56852237
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
SMILESC[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN2C1=O
InChIInChI=1S/C16H19ClN4O4/c1-8(22)13-15(24)21-7-11(6-12(21)14(23)20-13)19-16(25)18-10-4-2-3-9(17)5-10/h2-5,8,11-13,22H,6-7H2,1H3,(H,20,23)(H2,18,19,25)/t8-,11-,12-,13+/m0/s1
InChIKeyGKYMIMZSJJPUIA-ZBPZKIAKSA-N
XLogP0.31
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
CID 56857656
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56859328
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857464
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
CID 56859733
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
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
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854475

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea (CID 56852237) is 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea is C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN2C1=O.
What is the InChIKey of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea?
The InChIKey is GKYMIMZSJJPUIA-ZBPZKIAKSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-8(22)13-15(24)21-7-11(6-12(21)14(23)20-13)19-16(25)18-10-4-2-3-9(17)5-10/h2-5,8,11-13,22H,6-7H2,1H3,(H,20,23)(H2,18,19,25)/t8-,11-,12-,13+/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea?
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea has a molecular weight of 366.81 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 56852237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).