2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide

C29H32N4O4 — CID 11634732

About 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide

2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide (PubChem CID 11634732) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide
• PubChem CID: 11634732
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)Nc2nccc3ccccc23)c1)NCC(O)c1ccc(O)c(CO)n1
• InChI: InChI=1S/C29H32N4O4/c1-29(2,31-17-26(36)23-10-11-25(35)24(18-34)32-23)16-20-7-5-6-19(14-20)15-27(37)33-28-22-9-4-3-8-21(22)12-13-30-28/h3-14,26,31,34-36H,15-18H2,1-2H3,(H,30,33,37)
• InChIKey: SEGJRNWKSAUCKL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 127.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide?

The IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide (CID 11634732) is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide.

What is the SMILES notation for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide?

The canonical SMILES for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide is CC(C)(Cc1cccc(CC(=O)Nc2nccc3ccccc23)c1)NCC(O)c1ccc(O)c(CO)n1.

What is the InChIKey of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide?

The InChIKey is SEGJRNWKSAUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-29(2,31-17-26(36)23-10-11-25(35)24(18-34)32-23)16-20-7-5-6-19(14-20)15-27(37)33-28-22-9-4-3-8-21(22)12-13-30-28/h3-14,26,31,34-36H,15-18H2,1-2H3,(H,30,33,37).

What are the key properties of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide?

2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide is sourced from PubChem (CID 11634732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).