[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate

C24H20NO3+ — CID 4122984

IUPAC[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-19(12-14-20)24(26)28-23(18-8-3-2-4-9-18)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/p+1
InChIKeyBABTUKLVYQJPRT-UHFFFAOYSA-O
MW370.43 g/mol
LogP4.61
Rot. Bonds5

About [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate

[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate (PubChem CID 4122984) has the molecular formula C24H20NO3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate
PubChem CID4122984
Molecular FormulaC24H20NO3+
Molecular Weight370.43 g/mol
Exact Mass370.14
IUPAC Name[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-19(12-14-20)24(26)28-23(18-8-3-2-4-9-18)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/p+1
InChIKeyBABTUKLVYQJPRT-UHFFFAOYSA-O
XLogP4.61
TPSA49.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
CID 3478938
[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
CID 1241353
benzhydryl 4-[(4-methoxybenzoyl)amino]benzoate
CID 126182220
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
anisole;methyl 4-methoxybenzoate
CID 158093995
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823

Frequently Asked Questions

What is the IUPAC name of [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate?
The IUPAC name of [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate (CID 4122984) is [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate.
What is the SMILES notation for [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate?
The canonical SMILES for [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate is COc1ccc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc1.
What is the InChIKey of [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate?
The InChIKey is BABTUKLVYQJPRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19NO3/c1-27-20-13-11-19(12-14-20)24(26)28-23(18-8-3-2-4-9-18)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/p+1.
What are the key properties of [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate?
[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate has a molecular weight of 370.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methoxybenzoate is sourced from PubChem (CID 4122984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).