1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one

C25H33NO5 — CID 71540858

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)c1
InChIInChI=1S/C25H33NO5/c1-16-9-17(2)15-26(14-16)24(28)13-21(18-7-6-8-19(10-18)29-3)25-22(27)11-20(30-4)12-23(25)31-5/h6-8,10-12,16-17,21,27H,9,13-15H2,1-5H3/t16-,17+,21?
InChIKeyAXRPHVYDKCROJC-QRTHJKPMSA-N
MW427.54 g/mol
LogP4.44
Rot. Bonds7

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 71540858) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID71540858
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)c1
InChIInChI=1S/C25H33NO5/c1-16-9-17(2)15-26(14-16)24(28)13-21(18-7-6-8-19(10-18)29-3)25-22(27)11-20(30-4)12-23(25)31-5/h6-8,10-12,16-17,21,27H,9,13-15H2,1-5H3/t16-,17+,21?
InChIKeyAXRPHVYDKCROJC-QRTHJKPMSA-N
XLogP4.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 146383489
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269
3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 71509570
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]propan-1-one
CID 53390076
tris(carbon dioxide);1-(2,6-dimethylmorpholin-4-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one;1-(3,4-dimethylpiperazin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one
CID 159063260
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 89475269
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-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746340
4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one (CID 71540858) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one is COc1cccc(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)c1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is AXRPHVYDKCROJC-QRTHJKPMSA-N. The full InChI is InChI=1S/C25H33NO5/c1-16-9-17(2)15-26(14-16)24(28)13-21(18-7-6-8-19(10-18)29-3)25-22(27)11-20(30-4)12-23(25)31-5/h6-8,10-12,16-17,21,27H,9,13-15H2,1-5H3/t16-,17+,21?.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 427.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 71540858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).