3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide

C22H23N3O4 — CID 146626664

IUPAC3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC1CC(COc2nccc3cc(NC(=O)c4ncccc4O)ccc23)CCO1
InChIInChI=1S/C22H23N3O4/c1-14-11-15(7-10-28-14)13-29-22-18-5-4-17(12-16(18)6-9-24-22)25-21(27)20-19(26)3-2-8-23-20/h2-6,8-9,12,14-15,26H,7,10-11,13H2,1H3,(H,25,27)
InChIKeyKSTDMHRTJVOIIS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds5

About 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626664) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626664
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC1CC(COc2nccc3cc(NC(=O)c4ncccc4O)ccc23)CCO1
InChIInChI=1S/C22H23N3O4/c1-14-11-15(7-10-28-14)13-29-22-18-5-4-17(12-16(18)6-9-24-22)25-21(27)20-19(26)3-2-8-23-20/h2-6,8-9,12,14-15,26H,7,10-11,13H2,1H3,(H,25,27)
InChIKeyKSTDMHRTJVOIIS-UHFFFAOYSA-N
XLogP3.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide (CID 146626664) is 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide is CC1CC(COc2nccc3cc(NC(=O)c4ncccc4O)ccc23)CCO1.
What is the InChIKey of 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is KSTDMHRTJVOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-11-15(7-10-28-14)13-29-22-18-5-4-17(12-16(18)6-9-24-22)25-21(27)20-19(26)3-2-8-23-20/h2-6,8-9,12,14-15,26H,7,10-11,13H2,1H3,(H,25,27).
What are the key properties of 3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide?
3-hydroxy-N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.78, 5 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-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).