methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate

C26H21NO3 — CID 123660401

IUPACmethyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-30-24(28)16-21-17-27-25(23-10-6-5-9-22(21)23)26(29)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyPKLHNPGNLGISJL-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.77
Rot. Bonds6

About methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate

methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate (PubChem CID 123660401) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate
PubChem CID123660401
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-30-24(28)16-21-17-27-25(23-10-6-5-9-22(21)23)26(29)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyPKLHNPGNLGISJL-UHFFFAOYSA-N
XLogP4.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Isoquinolinyl phenyl ketone
CID 280081
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 56653781
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
(3-Phenyl-4-isoquinolinyl)methyl 2-(trifluoromethyl)benzoate
CID 25058399
(3-Phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate
CID 25058404
Methyl 4-(7-fluoro-3-phenylisoquinolin-4-yl)benzoate
CID 44142567
2-[1-(4-Acetamidobenzoyl)isoquinolin-4-yl]acetic acid
CID 70687779
2-[1-[4-(Cyclohexanecarbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70687780
2-[1-(4-Benzamidobenzoyl)isoquinolin-4-yl]acetic acid
CID 70689823
2-[1-[4-(Naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70691973
2-[1-[4-[[4-(Trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 70691974
2-[1-[4-[(2-Cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72736342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate (CID 123660401) is methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate is COC(=O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate?
The InChIKey is PKLHNPGNLGISJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-30-24(28)16-21-17-27-25(23-10-6-5-9-22(21)23)26(29)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3.
What are the key properties of methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate?
methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate has a molecular weight of 395.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate is sourced from PubChem (CID 123660401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).