6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one

C21H25NO7 — CID 121155523

IUPAC6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
SMILESCOc1cc(OC)c(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-13-7-15(10-21(24)28-13)29-16-11-22(12-16)20(23)6-5-17-18(26-3)8-14(25-2)9-19(17)27-4/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyRBJCLPQZPJPZHC-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.20
Rot. Bonds8

About 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one

6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one (PubChem CID 121155523) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
PubChem CID121155523
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
SMILESCOc1cc(OC)c(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-13-7-15(10-21(24)28-13)29-16-11-22(12-16)20(23)6-5-17-18(26-3)8-14(25-2)9-19(17)27-4/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyRBJCLPQZPJPZHC-UHFFFAOYSA-N
XLogP2.20
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one with MolForge

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Related Compounds

4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155505
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-(6-methoxy-1H-indole-2-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155632
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
(3R)-N-(2-methoxyphenyl)-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CID 99877909
4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155598
4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628717
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
CID 90594958

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one (CID 121155523) is 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one is COc1cc(OC)c(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(OC)c1.
What is the InChIKey of 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one?
The InChIKey is RBJCLPQZPJPZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-13-7-15(10-21(24)28-13)29-16-11-22(12-16)20(23)6-5-17-18(26-3)8-14(25-2)9-19(17)27-4/h7-10,16H,5-6,11-12H2,1-4H3.
What are the key properties of 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one?
6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one has a molecular weight of 403.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 121155523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).