1-[(3,5-dimethoxyphenyl)methyl]isoquinoline

C18H17NO2 — CID 13463308

IUPAC1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
SMILESCOc1cc(Cc2nccc3ccccc23)cc(OC)c1
InChIInChI=1S/C18H17NO2/c1-20-15-9-13(10-16(12-15)21-2)11-18-17-6-4-3-5-14(17)7-8-19-18/h3-10,12H,11H2,1-2H3
InChIKeyDAZOEUNUVSUWDF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.84
Rot. Bonds4

About 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline

1-[(3,5-dimethoxyphenyl)methyl]isoquinoline (PubChem CID 13463308) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
PubChem CID13463308
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
SMILESCOc1cc(Cc2nccc3ccccc23)cc(OC)c1
InChIInChI=1S/C18H17NO2/c1-20-15-9-13(10-16(12-15)21-2)11-18-17-6-4-3-5-14(17)7-8-19-18/h3-10,12H,11H2,1-2H3
InChIKeyDAZOEUNUVSUWDF-UHFFFAOYSA-N
XLogP3.84
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline (CID 13463308) is 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline is COc1cc(Cc2nccc3ccccc23)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline?
The InChIKey is DAZOEUNUVSUWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-20-15-9-13(10-16(12-15)21-2)11-18-17-6-4-3-5-14(17)7-8-19-18/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline?
1-[(3,5-dimethoxyphenyl)methyl]isoquinoline has a molecular weight of 279.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]isoquinoline is sourced from PubChem (CID 13463308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).