3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one

C26H29NO6 — CID 89475303

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
SMILESCOc1c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(O)cc2occc12
InChIInChI=1S/C26H29NO6/c1-15-8-16(2)13-27(12-15)24(29)10-19(17-4-5-21-23(9-17)33-14-32-21)25-20(28)11-22-18(6-7-31-22)26(25)30-3/h4-7,9,11,15-16,19,28H,8,10,12-14H2,1-3H3
InChIKeyFNOMDOSRPNWQOK-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.90
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one (PubChem CID 89475303) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
PubChem CID89475303
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
SMILESCOc1c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(O)cc2occc12
InChIInChI=1S/C26H29NO6/c1-15-8-16(2)13-27(12-15)24(29)10-19(17-4-5-21-23(9-17)33-14-32-21)25-20(28)11-22-18(6-7-31-22)26(25)30-3/h4-7,9,11,15-16,19,28H,8,10,12-14H2,1-3H3
InChIKeyFNOMDOSRPNWQOK-UHFFFAOYSA-N
XLogP4.90
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 122691611
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
CID 89475307
3-(1,3-benzodioxol-5-yl)-1-(3-ethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 46943385
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46943394
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 89475269
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46943399
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
3-(1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one
CID 15160710
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
3-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 46943354
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one (CID 89475303) is 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one is COc1c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(O)cc2occc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one?
The InChIKey is FNOMDOSRPNWQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-15-8-16(2)13-27(12-15)24(29)10-19(17-4-5-21-23(9-17)33-14-32-21)25-20(28)11-22-18(6-7-31-22)26(25)30-3/h4-7,9,11,15-16,19,28H,8,10,12-14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one has a molecular weight of 451.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 89475303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).