methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate

C22H22N6O3 — CID 45138834

IUPACmethyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCN(c1ncnc(Nc3cccc(NC(C)=O)c3)n1)C2
InChIInChI=1S/C22H22N6O3/c1-14(29)25-16-6-4-7-17(11-16)26-21-23-13-24-22(27-21)28-10-9-18-15(12-28)5-3-8-19(18)20(30)31-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyAPDOQNCMIKXUSP-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.92
Rot. Bonds5

About methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate

methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 45138834) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID45138834
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Namemethyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCN(c1ncnc(Nc3cccc(NC(C)=O)c3)n1)C2
InChIInChI=1S/C22H22N6O3/c1-14(29)25-16-6-4-7-17(11-16)26-21-23-13-24-22(27-21)28-10-9-18-15(12-28)5-3-8-19(18)20(30)31-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyAPDOQNCMIKXUSP-UHFFFAOYSA-N
XLogP2.92
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate with MolForge

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Related Compounds

2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 154065932
3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312688
3-[[4-(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312696
N-[3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68522714
N-[3-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68567236
N-[3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45139121
ethyl 1-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]piperidine-4-carboxylate
CID 68565223
N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90704628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 45138834) is methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate is COC(=O)c1cccc2c1CCN(c1ncnc(Nc3cccc(NC(C)=O)c3)n1)C2.
What is the InChIKey of methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is APDOQNCMIKXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14(29)25-16-6-4-7-17(11-16)26-21-23-13-24-22(27-21)28-10-9-18-15(12-28)5-3-8-19(18)20(30)31-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,29)(H,23,24,26,27).
What are the key properties of methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate?
methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 45138834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).