(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C32H32N2O5 — CID 59026555

IUPAC(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCOc1cccc(-c2nc(CCOc3ccc([C@H]4OC(=O)[C@@H]5CN(Cc6ccccc6)C[C@H]45)cc3)c(C)o2)c1
InChIInChI=1S/C32H32N2O5/c1-21-29(33-31(38-21)24-9-6-10-26(17-24)36-2)15-16-37-25-13-11-23(12-14-25)30-27-19-34(20-28(27)32(35)39-30)18-22-7-4-3-5-8-22/h3-14,17,27-28,30H,15-16,18-20H2,1-2H3/t27-,28+,30+/m0/s1
InChIKeyIGKKWRZSTPAXJR-PKZQBKLLSA-N
MW524.62 g/mol
LogP5.63
Rot. Bonds9

About (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 59026555) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID59026555
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCOc1cccc(-c2nc(CCOc3ccc([C@H]4OC(=O)[C@@H]5CN(Cc6ccccc6)C[C@H]45)cc3)c(C)o2)c1
InChIInChI=1S/C32H32N2O5/c1-21-29(33-31(38-21)24-9-6-10-26(17-24)36-2)15-16-37-25-13-11-23(12-14-25)30-27-19-34(20-28(27)32(35)39-30)18-22-7-4-3-5-8-22/h3-14,17,27-28,30H,15-16,18-20H2,1-2H3/t27-,28+,30+/m0/s1
InChIKeyIGKKWRZSTPAXJR-PKZQBKLLSA-N
XLogP5.63
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(3aR,6aS)-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-5-(4-methylpyrimidin-2-yl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 58977922
(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
CID 58977294
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 159555897
1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid
CID 58977706
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
1-benzyl-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;ethyl 1-benzyl-5-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 160512767
methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
CID 59026451
(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde
CID 59026417
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 59835721

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 59026555) is (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is COc1cccc(-c2nc(CCOc3ccc([C@H]4OC(=O)[C@@H]5CN(Cc6ccccc6)C[C@H]45)cc3)c(C)o2)c1.
What is the InChIKey of (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is IGKKWRZSTPAXJR-PKZQBKLLSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-21-29(33-31(38-21)24-9-6-10-26(17-24)36-2)15-16-37-25-13-11-23(12-14-25)30-27-19-34(20-28(27)32(35)39-30)18-22-7-4-3-5-8-22/h3-14,17,27-28,30H,15-16,18-20H2,1-2H3/t27-,28+,30+/m0/s1.
What are the key properties of (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 524.62 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 59026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).