3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide

C21H23N3O4 — CID 146627119

IUPAC3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC(C)(C)OCCOc1nccc2cc(NC(=O)c3ncccc3O)ccc12
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-12-11-27-20-16-7-6-15(13-14(16)8-10-23-20)24-19(26)18-17(25)5-4-9-22-18/h4-10,13,25H,11-12H2,1-3H3,(H,24,26)
InChIKeyKKWLCJOGQCVNGA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.78
Rot. Bonds6

About 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146627119) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146627119
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC(C)(C)OCCOc1nccc2cc(NC(=O)c3ncccc3O)ccc12
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-12-11-27-20-16-7-6-15(13-14(16)8-10-23-20)24-19(26)18-17(25)5-4-9-22-18/h4-10,13,25H,11-12H2,1-3H3,(H,24,26)
InChIKeyKKWLCJOGQCVNGA-UHFFFAOYSA-N
XLogP3.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide (CID 146627119) is 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide is CC(C)(C)OCCOc1nccc2cc(NC(=O)c3ncccc3O)ccc12.
What is the InChIKey of 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is KKWLCJOGQCVNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)28-12-11-27-20-16-7-6-15(13-14(16)8-10-23-20)24-19(26)18-17(25)5-4-9-22-18/h4-10,13,25H,11-12H2,1-3H3,(H,24,26).
What are the key properties of 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146627119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).