6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline

C23H21NO3 — CID 74539630

IUPAC6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline
SMILESCOc1ccc2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc2c1
InChIInChI=1S/C23H21NO3/c1-25-20-7-6-16-8-15(4-5-17(16)10-20)9-18-13-24-14-19-11-22(26-2)23(27-3)12-21(18)19/h4-8,10-14H,9H2,1-3H3
InChIKeyVXSQCVANGYJWJE-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.00
Rot. Bonds5

About 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline

6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline (PubChem CID 74539630) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline
PubChem CID74539630
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline
SMILESCOc1ccc2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc2c1
InChIInChI=1S/C23H21NO3/c1-25-20-7-6-16-8-15(4-5-17(16)10-20)9-18-13-24-14-19-11-22(26-2)23(27-3)12-21(18)19/h4-8,10-14H,9H2,1-3H3
InChIKeyVXSQCVANGYJWJE-UHFFFAOYSA-N
XLogP5.00
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline (CID 74539630) is 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline is COc1ccc2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc2c1.
What is the InChIKey of 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline?
The InChIKey is VXSQCVANGYJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-25-20-7-6-16-8-15(4-5-17(16)10-20)9-18-13-24-14-19-11-22(26-2)23(27-3)12-21(18)19/h4-8,10-14H,9H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline?
6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline has a molecular weight of 359.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[(6-methoxynaphthalen-2-yl)methyl]isoquinoline is sourced from PubChem (CID 74539630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).