(3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C27H27N3O9 — CID 125429300

About (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

(3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 125429300) has the molecular formula C27H27N3O9 and a molecular weight of 537.53 g/mol. Its IUPAC name is (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

• Compound Name: (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
• PubChem CID: 125429300
• Molecular Formula: C27H27N3O9
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.17
• IUPAC Name: (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
• SMILES: COc1cc([C@@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2oc(C)cc(=O)c2O)ccc1O
• InChI: InChI=1S/C27H27N3O9/c1-14-9-19(32)25(34)26(38-14)17(15-5-7-18(31)21(10-15)36-3)12-23(33)28-13-24-29-27(30-39-24)16-6-8-20(35-2)22(11-16)37-4/h5-11,17,31,34H,12-13H2,1-4H3,(H,28,33)/t17-/m1/s1
• InChIKey: SRZNGJPPOVIRST-QGZVFWFLSA-N
• XLogP: 3.27
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The IUPAC name of (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (CID 125429300) is (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

What is the SMILES notation for (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The canonical SMILES for (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is COc1cc([C@@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2oc(C)cc(=O)c2O)ccc1O.

What is the InChIKey of (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The InChIKey is SRZNGJPPOVIRST-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27N3O9/c1-14-9-19(32)25(34)26(38-14)17(15-5-7-18(31)21(10-15)36-3)12-23(33)28-13-24-29-27(30-39-24)16-6-8-20(35-2)22(11-16)37-4/h5-11,17,31,34H,12-13H2,1-4H3,(H,28,33)/t17-/m1/s1.

What are the key properties of (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

(3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 537.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 125429300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).