1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline

C26H20N2 — CID 23631798

IUPAC1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
SMILESc1ccc(Cc2nccc3ccccc23)c(Cc2nccc3ccccc23)c1
InChIInChI=1S/C26H20N2/c1-2-10-22(18-26-24-12-6-4-8-20(24)14-16-28-26)21(9-1)17-25-23-11-5-3-7-19(23)13-15-27-25/h1-16H,17-18H2
InChIKeyOZOOTBDENNMRRV-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.96
Rot. Bonds4

About 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline

1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline (PubChem CID 23631798) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline.

Molecular Properties

Compound Name1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
PubChem CID23631798
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
SMILESc1ccc(Cc2nccc3ccccc23)c(Cc2nccc3ccccc23)c1
InChIInChI=1S/C26H20N2/c1-2-10-22(18-26-24-12-6-4-8-20(24)14-16-28-26)21(9-1)17-25-23-11-5-3-7-19(23)13-15-27-25/h1-16H,17-18H2
InChIKeyOZOOTBDENNMRRV-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-indol-3-ylmethyl)isoquinoline
CID 24973276
1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
1-benzylisoquinoline;1H-pyrrole
CID 175525333
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-(2-chloroethyl)isoquinoline
CID 67627404
1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride
CID 23499199
1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
CID 13463308
4-isoquinolin-1-ylbutan-1-amine
CID 57124136
N,N-bis(isoquinolin-1-ylmethyl)propan-2-amine
CID 59404292
3-[4-(isoquinolin-1-ylmethyl)phenyl]propanamide
CID 59715719
4-(isoquinolin-1-ylmethyl)-2,6-dimethoxyphenol
CID 101394802
1-(2-methylbutyl)isoquinoline;hydroiodide
CID 173406733

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline?
The IUPAC name of 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline (CID 23631798) is 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline.
What is the SMILES notation for 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline?
The canonical SMILES for 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline is c1ccc(Cc2nccc3ccccc23)c(Cc2nccc3ccccc23)c1.
What is the InChIKey of 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline?
The InChIKey is OZOOTBDENNMRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2/c1-2-10-22(18-26-24-12-6-4-8-20(24)14-16-28-26)21(9-1)17-25-23-11-5-3-7-19(23)13-15-27-25/h1-16H,17-18H2.
What are the key properties of 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline?
1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline has a molecular weight of 360.46 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline is sourced from PubChem (CID 23631798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).