methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate

C26H30N6O3 — CID 69189124

IUPACmethyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3CO)n2)c1
InChIInChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)25-27-23(19-7-5-8-20(16-19)24(34)35-2)28-26(29-25)32-11-10-18-6-3-4-9-21(18)22(32)17-33/h3-9,16,22,33H,10-15,17H2,1-2H3
InChIKeyZYKMUFKIGRUXEC-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate

methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 69189124) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate
PubChem CID69189124
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Namemethyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3CO)n2)c1
InChIInChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)25-27-23(19-7-5-8-20(16-19)24(34)35-2)28-26(29-25)32-11-10-18-6-3-4-9-21(18)22(32)17-33/h3-9,16,22,33H,10-15,17H2,1-2H3
InChIKeyZYKMUFKIGRUXEC-UHFFFAOYSA-N
XLogP2.17
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate (CID 69189124) is methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1cccc(-c2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3CO)n2)c1.
What is the InChIKey of methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is ZYKMUFKIGRUXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)25-27-23(19-7-5-8-20(16-19)24(34)35-2)28-26(29-25)32-11-10-18-6-3-4-9-21(18)22(32)17-33/h3-9,16,22,33H,10-15,17H2,1-2H3.
What are the key properties of methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate?
methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 474.57 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 69189124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).