4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one

C21H24BrNO5 — CID 90629033

IUPAC4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1
InChIInChI=1S/C21H24BrNO5/c1-14-11-18(13-21(25)27-14)28-17-7-9-23(10-8-17)20(24)6-3-15-12-16(22)4-5-19(15)26-2/h4-5,11-13,17H,3,6-10H2,1-2H3
InChIKeyVMHNHICHRIQSBY-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.72
Rot. Bonds6

About 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90629033) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90629033
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1
InChIInChI=1S/C21H24BrNO5/c1-14-11-18(13-21(25)27-14)28-17-7-9-23(10-8-17)20(24)6-3-15-12-16(22)4-5-19(15)26-2/h4-5,11-13,17H,3,6-10H2,1-2H3
InChIKeyVMHNHICHRIQSBY-UHFFFAOYSA-N
XLogP3.72
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155505
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
CID 121155523
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90629033) is 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one is COc1ccc(Br)cc1CCC(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1.
What is the InChIKey of 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is VMHNHICHRIQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-14-11-18(13-21(25)27-14)28-17-7-9-23(10-8-17)20(24)6-3-15-12-16(22)4-5-19(15)26-2/h4-5,11-13,17H,3,6-10H2,1-2H3.
What are the key properties of 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 450.33 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90629033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).