(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H24N4O3 — CID 25287164

IUPAC(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@@H]3CN(Cc4nccn4C)C[C@@H]32)cc1
InChIInChI=1S/C19H24N4O3/c1-21-10-8-20-18(21)13-22-11-16-17(12-22)26-19(24)23(16)9-7-14-3-5-15(25-2)6-4-14/h3-6,8,10,16-17H,7,9,11-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyXEMSBIWDDLRITH-DLBZAZTESA-N
MW356.43 g/mol
LogP1.68
Rot. Bonds6

About (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25287164) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25287164
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@@H]3CN(Cc4nccn4C)C[C@@H]32)cc1
InChIInChI=1S/C19H24N4O3/c1-21-10-8-20-18(21)13-22-11-16-17(12-22)26-19(24)23(16)9-7-14-3-5-15(25-2)6-4-14/h3-6,8,10,16-17H,7,9,11-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyXEMSBIWDDLRITH-DLBZAZTESA-N
XLogP1.68
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540
(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133109859
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133133269
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
(2R)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95305075
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42244433
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
CID 165421540
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133134023
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133128861
(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28922406
(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775148

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25287164) is (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccc(CCN2C(=O)O[C@@H]3CN(Cc4nccn4C)C[C@@H]32)cc1.
What is the InChIKey of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is XEMSBIWDDLRITH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-10-8-20-18(21)13-22-11-16-17(12-22)26-19(24)23(16)9-7-14-3-5-15(25-2)6-4-14/h3-6,8,10,16-17H,7,9,11-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 356.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25287164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).