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

C29H32N4O4 — CID 11634732

IUPAC2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide
SMILESCC(C)(Cc1cccc(CC(=O)Nc2nccc3ccccc23)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=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)
InChIKeySEGJRNWKSAUCKL-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.65
Rot. Bonds10

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 Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide
PubChem CID11634732
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-isoquinolin-1-ylacetamide
SMILESCC(C)(Cc1cccc(CC(=O)Nc2nccc3ccccc23)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=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)
InChIKeySEGJRNWKSAUCKL-UHFFFAOYSA-N
XLogP3.65
TPSA127.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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).