2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide

C29H29N3O8 — CID 121355456

About 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide

2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide (PubChem CID 121355456) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide
• PubChem CID: 121355456
• Molecular Formula: C29H29N3O8
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide
• SMILES: Cc1cc(-c2ccc3ccn(CC(=O)Nc4cccnc4)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C29H29N3O8/c1-16-11-18(6-7-22(16)39-29-27(37)26(36)25(35)23(15-33)40-29)19-5-4-17-8-10-32(28(38)21(17)12-19)14-24(34)31-20-3-2-9-30-13-20/h2-13,23,25-27,29,33,35-37H,14-15H2,1H3,(H,31,34)
• InChIKey: YEQSOYBEPVGKFY-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 163.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide?

The IUPAC name of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide (CID 121355456) is 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide?

The canonical SMILES for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide is Cc1cc(-c2ccc3ccn(CC(=O)Nc4cccnc4)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide?

The InChIKey is YEQSOYBEPVGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O8/c1-16-11-18(6-7-22(16)39-29-27(37)26(36)25(35)23(15-33)40-29)19-5-4-17-8-10-32(28(38)21(17)12-19)14-24(34)31-20-3-2-9-30-13-20/h2-13,23,25-27,29,33,35-37H,14-15H2,1H3,(H,31,34).

What are the key properties of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide?

2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide has a molecular weight of 547.56 g/mol, XLogP of 1.19, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 121355456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).