3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline

C18H17NO2 — CID 91123848

IUPAC3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline
SMILESCOc1cc2c(COc3cccc(C)c3)cccc2cn1
InChIInChI=1S/C18H17NO2/c1-13-5-3-8-16(9-13)21-12-15-7-4-6-14-11-19-18(20-2)10-17(14)15/h3-11H,12H2,1-2H3
InChIKeyRTCNNRQLRKOAPY-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.13
Rot. Bonds4

About 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline

3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline (PubChem CID 91123848) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline.

Molecular Properties

Compound Name3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline
PubChem CID91123848
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline
SMILESCOc1cc2c(COc3cccc(C)c3)cccc2cn1
InChIInChI=1S/C18H17NO2/c1-13-5-3-8-16(9-13)21-12-15-7-4-6-14-11-19-18(20-2)10-17(14)15/h3-11H,12H2,1-2H3
InChIKeyRTCNNRQLRKOAPY-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline?
The IUPAC name of 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline (CID 91123848) is 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline.
What is the SMILES notation for 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline?
The canonical SMILES for 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline is COc1cc2c(COc3cccc(C)c3)cccc2cn1.
What is the InChIKey of 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline?
The InChIKey is RTCNNRQLRKOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-5-3-8-16(9-13)21-12-15-7-4-6-14-11-19-18(20-2)10-17(14)15/h3-11H,12H2,1-2H3.
What are the key properties of 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline?
3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline has a molecular weight of 279.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(3-methylphenoxy)methyl]isoquinoline is sourced from PubChem (CID 91123848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).