4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one

C19H19NO6 — CID 90628963

IUPAC4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc(=O)o1
InChIInChI=1S/C19H19NO6/c1-12-8-15(10-18(21)25-12)26-14-4-6-20(7-5-14)19(22)13-2-3-16-17(9-13)24-11-23-16/h2-3,8-10,14H,4-7,11H2,1H3
InChIKeyAUMNQUYUCFETDR-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.36
Rot. Bonds3

About 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90628963) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90628963
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc(=O)o1
InChIInChI=1S/C19H19NO6/c1-12-8-15(10-18(21)25-12)26-14-4-6-20(7-5-14)19(22)13-2-3-16-17(9-13)24-11-23-16/h2-3,8-10,14H,4-7,11H2,1H3
InChIKeyAUMNQUYUCFETDR-UHFFFAOYSA-N
XLogP2.36
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629098
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
1,3-benzodioxol-5-yl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 71799555
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010
4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629179
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
4-[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265539
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155461
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90628963) is 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc(=O)o1.
What is the InChIKey of 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is AUMNQUYUCFETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-8-15(10-18(21)25-12)26-14-4-6-20(7-5-14)19(22)13-2-3-16-17(9-13)24-11-23-16/h2-3,8-10,14H,4-7,11H2,1H3.
What are the key properties of 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 357.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).