N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide

C20H19N3O5 — CID 146626704

IUPACN-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide
SMILESO=C(Nc1cc(O)c2c(OCC3CCOC3)nccc2c1)c1cccc(=O)[nH]1
InChIInChI=1S/C20H19N3O5/c24-16-9-14(22-19(26)15-2-1-3-17(25)23-15)8-13-4-6-21-20(18(13)16)28-11-12-5-7-27-10-12/h1-4,6,8-9,12,24H,5,7,10-11H2,(H,22,26)(H,23,25)
InChIKeyBLLXODMKTIKUPN-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.30
Rot. Bonds5

About N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide

N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 146626704) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide
PubChem CID146626704
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide
SMILESO=C(Nc1cc(O)c2c(OCC3CCOC3)nccc2c1)c1cccc(=O)[nH]1
InChIInChI=1S/C20H19N3O5/c24-16-9-14(22-19(26)15-2-1-3-17(25)23-15)8-13-4-6-21-20(18(13)16)28-11-12-5-7-27-10-12/h1-4,6,8-9,12,24H,5,7,10-11H2,(H,22,26)(H,23,25)
InChIKeyBLLXODMKTIKUPN-UHFFFAOYSA-N
XLogP2.30
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide (CID 146626704) is N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide is O=C(Nc1cc(O)c2c(OCC3CCOC3)nccc2c1)c1cccc(=O)[nH]1.
What is the InChIKey of N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is BLLXODMKTIKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-16-9-14(22-19(26)15-2-1-3-17(25)23-15)8-13-4-6-21-20(18(13)16)28-11-12-5-7-27-10-12/h1-4,6,8-9,12,24H,5,7,10-11H2,(H,22,26)(H,23,25).
What are the key properties of N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide?
N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 146626704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).