(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

C28H23NO9 — CID 124891148

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (PubChem CID 124891148) has the molecular formula C28H23NO9 and a molecular weight of 517.49 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• PubChem CID: 124891148
• Molecular Formula: C28H23NO9
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.14
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• SMILES: COc1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc2c1OCO2
• InChI: InChI=1S/C28H23NO9/c1-33-22-9-16(10-23-27(22)37-14-36-23)18(25-26(31)17-4-2-3-5-19(17)38-28(25)32)11-24(30)29-12-15-6-7-20-21(8-15)35-13-34-20/h2-10,18,31H,11-14H2,1H3,(H,29,30)/t18-/m1/s1
• InChIKey: JZVFTAWGDYCWKJ-GOSISDBHSA-N
• XLogP: 3.80
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (CID 124891148) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is COc1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc2c1OCO2.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The InChIKey is JZVFTAWGDYCWKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H23NO9/c1-33-22-9-16(10-23-27(22)37-14-36-23)18(25-26(31)17-4-2-3-5-19(17)38-28(25)32)11-24(30)29-12-15-6-7-20-21(8-15)35-13-34-20/h2-10,18,31H,11-14H2,1H3,(H,29,30)/t18-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 517.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 124891148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).