[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate

C21H24N2O3 — CID 46992453

IUPAC[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(CN2Cc3ccccc3CC2C(N)=O)cc1C
InChIInChI=1S/C21H24N2O3/c1-13-8-16(9-14(2)20(13)26-15(3)24)11-23-12-18-7-5-4-6-17(18)10-19(23)21(22)25/h4-9,19H,10-12H2,1-3H3,(H2,22,25)
InChIKeySSYXKPSVFHXZDP-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.64
Rot. Bonds4

About [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate

[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate (PubChem CID 46992453) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
PubChem CID46992453
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(CN2Cc3ccccc3CC2C(N)=O)cc1C
InChIInChI=1S/C21H24N2O3/c1-13-8-16(9-14(2)20(13)26-15(3)24)11-23-12-18-7-5-4-6-17(18)10-19(23)21(22)25/h4-9,19H,10-12H2,1-3H3,(H2,22,25)
InChIKeySSYXKPSVFHXZDP-UHFFFAOYSA-N
XLogP2.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate 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

2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51540000
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70689937
2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 77091038
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55934489
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166323982

Frequently Asked Questions

What is the IUPAC name of [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate (CID 46992453) is [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(CN2Cc3ccccc3CC2C(N)=O)cc1C.
What is the InChIKey of [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is SSYXKPSVFHXZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-8-16(9-14(2)20(13)26-15(3)24)11-23-12-18-7-5-4-6-17(18)10-19(23)21(22)25/h4-9,19H,10-12H2,1-3H3,(H2,22,25).
What are the key properties of [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate?
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 46992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).