(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C24H22N2O8 — CID 95166367

About (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 95166367) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 95166367
• Molecular Formula: C24H22N2O8
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.14
• IUPAC Name: (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1
• InChI: InChI=1S/C24H22N2O8/c1-30-13-6-4-5-12(7-13)26-10-16(24(28)29)19-20(26)14(9-18(27)25-19)15-8-17-22(34-11-33-17)23(32-3)21(15)31-2/h4-8,10,14H,9,11H2,1-3H3,(H,25,27)(H,28,29)/t14-/m1/s1
• InChIKey: YUDZTPBUHXBWEM-CQSZACIVSA-N
• XLogP: 3.40
• TPSA: 117.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 95166367) is (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1.

What is the InChIKey of (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is YUDZTPBUHXBWEM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-30-13-6-4-5-12(7-13)26-10-16(24(28)29)19-20(26)14(9-18(27)25-19)15-8-17-22(34-11-33-17)23(32-3)21(15)31-2/h4-8,10,14H,9,11H2,1-3H3,(H,25,27)(H,28,29)/t14-/m1/s1.

What are the key properties of (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 95166367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).