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

C18H23ClN4O3 — CID 126460976

IUPAC1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)CN2C1=O
InChIInChI=1S/C18H23ClN4O3/c1-3-4-14-17(25)23-9-12(8-15(23)16(24)21-14)20-18(26)22-13-6-5-11(19)7-10(13)2/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,21,24)(H2,20,22,26)/t12-,14-,15-/m0/s1
InChIKeyGRMROXHFBYVXAS-QEJZJMRPSA-N
MW378.86 g/mol
LogP2.04
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-(4-chloro-2-methylphenyl)urea

1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 126460976) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 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-(4-chloro-2-methylphenyl)urea.

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-(4-chloro-2-methylphenyl)urea
PubChem CID126460976
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)CN2C1=O
InChIInChI=1S/C18H23ClN4O3/c1-3-4-14-17(25)23-9-12(8-15(23)16(24)21-14)20-18(26)22-13-6-5-11(19)7-10(13)2/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,21,24)(H2,20,22,26)/t12-,14-,15-/m0/s1
InChIKeyGRMROXHFBYVXAS-QEJZJMRPSA-N
XLogP2.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.04
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-(4-chloro-2-methylphenyl)urea 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-(4-chloro-2-methylphenyl)urea?
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-(4-chloro-2-methylphenyl)urea (CID 126460976) is 1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea.
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-(4-chloro-2-methylphenyl)urea?
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-(4-chloro-2-methylphenyl)urea is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)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-(4-chloro-2-methylphenyl)urea?
The InChIKey is GRMROXHFBYVXAS-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-4-14-17(25)23-9-12(8-15(23)16(24)21-14)20-18(26)22-13-6-5-11(19)7-10(13)2/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,21,24)(H2,20,22,26)/t12-,14-,15-/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-(4-chloro-2-methylphenyl)urea?
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea has a molecular weight of 378.86 g/mol, XLogP of 2.04, 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-(4-chloro-2-methylphenyl)urea is sourced from PubChem (CID 126460976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).