(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C20H23N3O3 — CID 165424792

IUPAC(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1cccc(-c2nc(CN3C(=O)[C@@H]4CCCN4C(=O)[C@@H]3C)c(C)o2)c1
InChIInChI=1S/C20H23N3O3/c1-12-6-4-7-15(10-12)18-21-16(14(3)26-18)11-23-13(2)19(24)22-9-5-8-17(22)20(23)25/h4,6-7,10,13,17H,5,8-9,11H2,1-3H3/t13-,17-/m0/s1
InChIKeyXODUOOXYBNVGEH-GUYCJALGSA-N
MW353.42 g/mol
LogP2.68
Rot. Bonds3

About (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165424792) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165424792
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1cccc(-c2nc(CN3C(=O)[C@@H]4CCCN4C(=O)[C@@H]3C)c(C)o2)c1
InChIInChI=1S/C20H23N3O3/c1-12-6-4-7-15(10-12)18-21-16(14(3)26-18)11-23-13(2)19(24)22-9-5-8-17(22)20(23)25/h4,6-7,10,13,17H,5,8-9,11H2,1-3H3/t13-,17-/m0/s1
InChIKeyXODUOOXYBNVGEH-GUYCJALGSA-N
XLogP2.68
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione 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

4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
methanol;1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carbaldehyde
CID 162740997
ethyl (3R)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 150258829
N-cyclopropyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 20860011
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70783626
3-methyl-2-(1,2-oxazol-5-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106422203
ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825010
2-[(4-ethylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106900870
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
(3R)-N-[(2-chlorophenyl)methyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 92662505

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165424792) is (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is Cc1cccc(-c2nc(CN3C(=O)[C@@H]4CCCN4C(=O)[C@@H]3C)c(C)o2)c1.
What is the InChIKey of (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XODUOOXYBNVGEH-GUYCJALGSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-6-4-7-15(10-12)18-21-16(14(3)26-18)11-23-13(2)19(24)22-9-5-8-17(22)20(23)25/h4,6-7,10,13,17H,5,8-9,11H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 353.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165424792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).