(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

C30H30N4O5 — CID 58977922

IUPAC(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
SMILESCOc1cccc(-c2nc(CCOc3ccc(C4OC(=O)[C@H]5CN(c6nccc(C)n6)C[C@@H]45)cc3)c(C)o2)c1
InChIInChI=1S/C30H30N4O5/c1-18-11-13-31-30(32-18)34-16-24-25(17-34)29(35)39-27(24)20-7-9-22(10-8-20)37-14-12-26-19(2)38-28(33-26)21-5-4-6-23(15-21)36-3/h4-11,13,15,24-25,27H,12,14,16-17H2,1-3H3/t24-,25+,27?/m1/s1
InChIKeyJGRVXJPXRKRXLK-SDVJBAMBSA-N
MW526.59 g/mol
LogP4.73
Rot. Bonds8

About (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

(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 (PubChem CID 58977922) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58977922
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name(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
SMILESCOc1cccc(-c2nc(CCOc3ccc(C4OC(=O)[C@H]5CN(c6nccc(C)n6)C[C@@H]45)cc3)c(C)o2)c1
InChIInChI=1S/C30H30N4O5/c1-18-11-13-31-30(32-18)34-16-24-25(17-34)29(35)39-27(24)20-7-9-22(10-8-20)37-14-12-26-19(2)38-28(33-26)21-5-4-6-23(15-21)36-3/h4-11,13,15,24-25,27H,12,14,16-17H2,1-3H3/t24-,25+,27?/m1/s1
InChIKeyJGRVXJPXRKRXLK-SDVJBAMBSA-N
XLogP4.73
TPSA99.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 58977577
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
(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
(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
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
(3R,4S)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58977564
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 58977671
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(-c2nc(CCOc3ccc(C4OC(=O)[C@H]5CN(c6nccc(C)n6)C[C@@H]45)cc3)c(C)o2)c1.
What is the InChIKey of (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?
The InChIKey is JGRVXJPXRKRXLK-SDVJBAMBSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-18-11-13-31-30(32-18)34-16-24-25(17-34)29(35)39-27(24)20-7-9-22(10-8-20)37-14-12-26-19(2)38-28(33-26)21-5-4-6-23(15-21)36-3/h4-11,13,15,24-25,27H,12,14,16-17H2,1-3H3/t24-,25+,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58977922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).