1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile

C14H14N2O3 — CID 126639429

IUPAC1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
SMILESCOCCOc1cc2c(OC)nccc2cc1C#N
InChIInChI=1S/C14H14N2O3/c1-17-5-6-19-13-8-12-10(7-11(13)9-15)3-4-16-14(12)18-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYXQSFLATGCCFHA-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.14
Rot. Bonds5

About 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile

1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile (PubChem CID 126639429) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
PubChem CID126639429
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
SMILESCOCCOc1cc2c(OC)nccc2cc1C#N
InChIInChI=1S/C14H14N2O3/c1-17-5-6-19-13-8-12-10(7-11(13)9-15)3-4-16-14(12)18-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYXQSFLATGCCFHA-UHFFFAOYSA-N
XLogP2.14
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile?
The IUPAC name of 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile (CID 126639429) is 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile?
The canonical SMILES for 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile is COCCOc1cc2c(OC)nccc2cc1C#N.
What is the InChIKey of 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile?
The InChIKey is YXQSFLATGCCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-17-5-6-19-13-8-12-10(7-11(13)9-15)3-4-16-14(12)18-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile?
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile is sourced from PubChem (CID 126639429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).