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

C23H31N3O5 — CID 134082937

IUPAC2-[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
SMILESCOCCNC(=O)CN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5/c1-15-8-10-16(11-9-15)20-19-21(31-25(20)14-18(27)24-12-13-30-2)23(29)26(22(19)28)17-6-4-3-5-7-17/h8-11,17,19-21H,3-7,12-14H2,1-2H3,(H,24,27)
InChIKeyKYTSFQROIDOSQI-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.73
Rot. Bonds7

About 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

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 (PubChem CID 134082937) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134082937
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name2-[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
SMILESCOCCNC(=O)CN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5/c1-15-8-10-16(11-9-15)20-19-21(31-25(20)14-18(27)24-12-13-30-2)23(29)26(22(19)28)17-6-4-3-5-7-17/h8-11,17,19-21H,3-7,12-14H2,1-2H3,(H,24,27)
InChIKeyKYTSFQROIDOSQI-UHFFFAOYSA-N
XLogP1.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[5-methyl-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 134082880
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-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 134083025
2-[3-[5-(4-bromophenyl)furan-2-yl]-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3522133
2-[5-cyclohexyl-3-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3675262
(2R,3R)-N-(2-methoxyethyl)-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97457190
2-[3-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 134082815
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814458
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 47097554
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
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-[4-[2-[[cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 60502756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)CN1OC2C(=O)N(C3CCCCC3)C(=O)C2C1c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is KYTSFQROIDOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-8-10-16(11-9-15)20-19-21(31-25(20)14-18(27)24-12-13-30-2)23(29)26(22(19)28)17-6-4-3-5-7-17/h8-11,17,19-21H,3-7,12-14H2,1-2H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 429.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134082937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).