(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide

C22H28N2O8S — CID 125430262

IUPAC(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H28N2O8S/c1-13-10-18(26)21(28)22(32-13)16(14-4-5-17(25)19(11-14)31-2)12-20(27)23-15-6-8-24(9-7-15)33(3,29)30/h4-5,10-11,15-16,25,28H,6-9,12H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyGBOPYWPVGCOZDR-MRXNPFEDSA-N
MW480.54 g/mol
LogP1.43
Rot. Bonds7

About (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide

(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide (PubChem CID 125430262) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
PubChem CID125430262
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H28N2O8S/c1-13-10-18(26)21(28)22(32-13)16(14-4-5-17(25)19(11-14)31-2)12-20(27)23-15-6-8-24(9-7-15)33(3,29)30/h4-5,10-11,15-16,25,28H,6-9,12H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyGBOPYWPVGCOZDR-MRXNPFEDSA-N
XLogP1.43
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide (CID 125430262) is (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide is COc1cc([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is GBOPYWPVGCOZDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-13-10-18(26)21(28)22(32-13)16(14-4-5-17(25)19(11-14)31-2)12-20(27)23-15-6-8-24(9-7-15)33(3,29)30/h4-5,10-11,15-16,25,28H,6-9,12H2,1-3H3,(H,23,27)/t16-/m1/s1.
What are the key properties of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide?
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 480.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 125430262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).