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

C21H20N6O3 — CID 45138093

IUPAC2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4c(cccc4C(=O)O)C3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-13(28)24-15-5-3-6-16(10-15)25-20-22-12-23-21(26-20)27-9-8-17-14(11-27)4-2-7-18(17)19(29)30/h2-7,10,12H,8-9,11H2,1H3,(H,24,28)(H,29,30)(H,22,23,25,26)
InChIKeyUWPMRRKVHDBVKC-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.83
Rot. Bonds5

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

2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 45138093) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID45138093
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4c(cccc4C(=O)O)C3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-13(28)24-15-5-3-6-16(10-15)25-20-22-12-23-21(26-20)27-9-8-17-14(11-27)4-2-7-18(17)19(29)30/h2-7,10,12H,8-9,11H2,1H3,(H,24,28)(H,29,30)(H,22,23,25,26)
InChIKeyUWPMRRKVHDBVKC-UHFFFAOYSA-N
XLogP2.83
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 45138834
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
3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312688
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-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
2-(4-anilino-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 141350806
N-[3-[[4-[4-(2-phenylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68518229
N-[3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45139121
N-[3-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68567236

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 45138093) is 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4c(cccc4C(=O)O)C3)n2)c1.
What is the InChIKey of 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is UWPMRRKVHDBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(28)24-15-5-3-6-16(10-15)25-20-22-12-23-21(26-20)27-9-8-17-14(11-27)4-2-7-18(17)19(29)30/h2-7,10,12H,8-9,11H2,1H3,(H,24,28)(H,29,30)(H,22,23,25,26).
What are the key properties of 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 404.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 45138093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).