5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide

C24H28N8O3 — CID 175218726

About 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide

5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218726) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175218726
• Molecular Formula: C24H28N8O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3cccc(C(=O)N(C)C)c3)n1)CCN(C)C2
• InChI: InChI=1S/C24H28N8O3/c1-31(2)23(34)15-6-5-7-17(10-15)26-22-20(21(25)33)29-30-24(28-22)27-18-11-14-8-9-32(3)13-16(14)12-19(18)35-4/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,33)(H2,26,27,28,30)
• InChIKey: BLUXPKPXBHTQCG-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218726) is 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3cccc(C(=O)N(C)C)c3)n1)CCN(C)C2.

What is the InChIKey of 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is BLUXPKPXBHTQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-31(2)23(34)15-6-5-7-17(10-15)26-22-20(21(25)33)29-30-24(28-22)27-18-11-14-8-9-32(3)13-16(14)12-19(18)35-4/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,33)(H2,26,27,28,30).

What are the key properties of 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).