N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide

C24H26N2O4 — CID 46940979

IUPACN-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cncc(-c3ccc(OCCOC4CCOCC4)cc3)c2c1
InChIInChI=1S/C24H26N2O4/c1-25-24(27)18-2-3-19-15-26-16-23(22(19)14-18)17-4-6-20(7-5-17)29-12-13-30-21-8-10-28-11-9-21/h2-7,14-16,21H,8-13H2,1H3,(H,25,27)
InChIKeyDWAOOIZEKPKPMI-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.84
Rot. Bonds7

About N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide

N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide (PubChem CID 46940979) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide
PubChem CID46940979
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cncc(-c3ccc(OCCOC4CCOCC4)cc3)c2c1
InChIInChI=1S/C24H26N2O4/c1-25-24(27)18-2-3-19-15-26-16-23(22(19)14-18)17-4-6-20(7-5-17)29-12-13-30-21-8-10-28-11-9-21/h2-7,14-16,21H,8-13H2,1H3,(H,25,27)
InChIKeyDWAOOIZEKPKPMI-UHFFFAOYSA-N
XLogP3.84
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1,6-naphthyridine-2-carboxylate
CID 66730470
2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide
CID 146465907
4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide
CID 86282803
4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide
CID 86282530
methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate
CID 177176255
4-acetyl-2-[4-[2-(oxan-4-yloxy)ethoxy]anilino]benzonitrile
CID 121451899
2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate
CID 66730455
6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide
CID 177176588
6-methoxy-1-methyl-4-[4-[2-(oxolan-3-yloxy)ethoxy]phenyl]-1,7-naphthyridin-2-one
CID 146492627
4-[2-(4-methylcyclohexyl)oxyethoxy]benzohydrazide
CID 63575751
methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate
CID 177176292
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide?
The IUPAC name of N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide (CID 46940979) is N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide is CNC(=O)c1ccc2cncc(-c3ccc(OCCOC4CCOCC4)cc3)c2c1.
What is the InChIKey of N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide?
The InChIKey is DWAOOIZEKPKPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-25-24(27)18-2-3-19-15-26-16-23(22(19)14-18)17-4-6-20(7-5-17)29-12-13-30-21-8-10-28-11-9-21/h2-7,14-16,21H,8-13H2,1H3,(H,25,27).
What are the key properties of N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide?
N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 46940979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).