3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline

C26H22N2O2 — CID 51359024

IUPAC3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O2/c1-29-23-13-12-20(17-24(23)30-2)25-22(16-18-8-4-3-5-9-18)28-15-14-19-10-6-7-11-21(19)26(28)27-25/h3-15,17H,16H2,1-2H3
InChIKeyMTOVHVGSAWLSQD-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.76
Rot. Bonds5

About 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline

3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline (PubChem CID 51359024) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline
PubChem CID51359024
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O2/c1-29-23-13-12-20(17-24(23)30-2)25-22(16-18-8-4-3-5-9-18)28-15-14-19-10-6-7-11-21(19)26(28)27-25/h3-15,17H,16H2,1-2H3
InChIKeyMTOVHVGSAWLSQD-UHFFFAOYSA-N
XLogP5.76
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline?
The IUPAC name of 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline (CID 51359024) is 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline.
What is the SMILES notation for 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline?
The canonical SMILES for 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline is COc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline?
The InChIKey is MTOVHVGSAWLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-29-23-13-12-20(17-24(23)30-2)25-22(16-18-8-4-3-5-9-18)28-15-14-19-10-6-7-11-21(19)26(28)27-25/h3-15,17H,16H2,1-2H3.
What are the key properties of 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline?
3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline has a molecular weight of 394.47 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline is sourced from PubChem (CID 51359024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).