4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline

C24H25NO2 — CID 1393716

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline
SMILESCOc1ccc(CC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C24H25NO2/c1-24(2)15-20-18-8-6-5-7-17(18)10-11-19(20)21(25-24)13-16-9-12-22(26-3)23(14-16)27-4/h5-12,14H,13,15H2,1-4H3
InChIKeyUDMZGKGIXHYACA-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.22
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline

4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline (PubChem CID 1393716) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline
PubChem CID1393716
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline
SMILESCOc1ccc(CC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C24H25NO2/c1-24(2)15-20-18-8-6-5-7-17(18)10-11-19(20)21(25-24)13-16-9-12-22(26-3)23(14-16)27-4/h5-12,14H,13,15H2,1-4H3
InChIKeyUDMZGKGIXHYACA-UHFFFAOYSA-N
XLogP5.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline (CID 1393716) is 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline is COc1ccc(CC2=NC(C)(C)Cc3c2ccc2ccccc32)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline?
The InChIKey is UDMZGKGIXHYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-24(2)15-20-18-8-6-5-7-17(18)10-11-19(20)21(25-24)13-16-9-12-22(26-3)23(14-16)27-4/h5-12,14H,13,15H2,1-4H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline?
4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline has a molecular weight of 359.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline is sourced from PubChem (CID 1393716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).