2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H28N2O5 — CID 134083025

IUPAC2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(C4CCCCC4)C(=O)C3ON2Cc2ccccc2)cc1O
InChIInChI=1S/C25H28N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-26(22)15-16-8-4-2-5-9-16)25(30)27(24(21)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,21-23,28H,3,6-7,10-11,15H2,1H3
InChIKeyLCLISCGORJTZNA-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.58
Rot. Bonds5

About 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 134083025) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID134083025
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(C4CCCCC4)C(=O)C3ON2Cc2ccccc2)cc1O
InChIInChI=1S/C25H28N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-26(22)15-16-8-4-2-5-9-16)25(30)27(24(21)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,21-23,28H,3,6-7,10-11,15H2,1H3
InChIKeyLCLISCGORJTZNA-UHFFFAOYSA-N
XLogP3.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-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

(3S,3aR,6aR)-5-benzyl-3-(3-hydroxy-4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98183838
3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
CID 3750242
2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702004
2-[5-cyclohexyl-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 134082937
4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide
CID 3779580
2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702006
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652410
(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 99803975
2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3330216
3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5192018
4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 22709018
2-(1-benzylpiperidin-4-yl)-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4220559

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 134083025) is 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2C3C(=O)N(C4CCCCC4)C(=O)C3ON2Cc2ccccc2)cc1O.
What is the InChIKey of 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is LCLISCGORJTZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-26(22)15-16-8-4-2-5-9-16)25(30)27(24(21)29)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,21-23,28H,3,6-7,10-11,15H2,1H3.
What are the key properties of 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 436.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 134083025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).