3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one

C29H31NO6 — CID 46943394

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C29H31NO6/c1-33-22-15-24(31)29(27(16-22)34-2)23(21-8-9-25-26(14-21)36-18-35-25)17-28(32)30-12-10-20(11-13-30)19-6-4-3-5-7-19/h3-9,14-16,20,23,31H,10-13,17-18H2,1-2H3
InChIKeyFTOVEJOOHOXJAE-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.07
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one (PubChem CID 46943394) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
PubChem CID46943394
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C29H31NO6/c1-33-22-15-24(31)29(27(16-22)34-2)23(21-8-9-25-26(14-21)36-18-35-25)17-28(32)30-12-10-20(11-13-30)19-6-4-3-5-7-19/h3-9,14-16,20,23,31H,10-13,17-18H2,1-2H3
InChIKeyFTOVEJOOHOXJAE-UHFFFAOYSA-N
XLogP5.07
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549
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)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 46943354
3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746340
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
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 16746429
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
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-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
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)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one (CID 46943394) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The InChIKey is FTOVEJOOHOXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-33-22-15-24(31)29(27(16-22)34-2)23(21-8-9-25-26(14-21)36-18-35-25)17-28(32)30-12-10-20(11-13-30)19-6-4-3-5-7-19/h3-9,14-16,20,23,31H,10-13,17-18H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one has a molecular weight of 489.57 g/mol, XLogP of 5.07, 7 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)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46943394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).