(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide

C24H21N3O7 — CID 125429099

About (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide

(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide (PubChem CID 125429099) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
• PubChem CID: 125429099
• Molecular Formula: C24H21N3O7
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.14
• IUPAC Name: (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
• SMILES: Cc1noc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1
• InChI: InChI=1S/C24H21N3O7/c1-13-26-23(34-27-13)6-7-25-22(29)9-15(16-8-20-21(10-18(16)28)33-12-32-20)17-11-31-19-5-3-2-4-14(19)24(17)30/h2-5,8,10-11,15,28H,6-7,9,12H2,1H3,(H,25,29)/t15-/m1/s1
• InChIKey: KYWWEPQAPSVBAQ-OAHLLOKOSA-N
• XLogP: 2.80
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide (CID 125429099) is (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide.

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

The canonical SMILES for (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide is Cc1noc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1.

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

The InChIKey is KYWWEPQAPSVBAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-13-26-23(34-27-13)6-7-25-22(29)9-15(16-8-20-21(10-18(16)28)33-12-32-20)17-11-31-19-5-3-2-4-14(19)24(17)30/h2-5,8,10-11,15,28H,6-7,9,12H2,1H3,(H,25,29)/t15-/m1/s1.

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

(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 463.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 125429099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).