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

C18H24N4O3 — CID 56859328

IUPAC1-[(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
SMILESCC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1
InChIInChI=1S/C18H24N4O3/c1-10(2)12-4-6-13(7-5-12)20-18(25)21-14-8-15-16(23)19-11(3)17(24)22(15)9-14/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,19,23)(H2,20,21,25)/t11-,14-,15-/m0/s1
InChIKeyGCARLOOWPKXOKX-CQDKDKBSSA-N
MW344.42 g/mol
LogP1.42
Rot. Bonds3

About 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

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 (PubChem CID 56859328) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID56859328
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[(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
SMILESCC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1
InChIInChI=1S/C18H24N4O3/c1-10(2)12-4-6-13(7-5-12)20-18(25)21-14-8-15-16(23)19-11(3)17(24)22(15)9-14/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,19,23)(H2,20,21,25)/t11-,14-,15-/m0/s1
InChIKeyGCARLOOWPKXOKX-CQDKDKBSSA-N
XLogP1.42
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857090
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56859332
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857726
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
CID 126462056
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
N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
CID 56854770
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
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56853527
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
CID 56853356
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)cc1.
What is the InChIKey of 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?
The InChIKey is GCARLOOWPKXOKX-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-10(2)12-4-6-13(7-5-12)20-18(25)21-14-8-15-16(23)19-11(3)17(24)22(15)9-14/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,19,23)(H2,20,21,25)/t11-,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56859328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).