3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid

C55H64N12O7 — CID 161310999

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid (PubChem CID 161310999) has the molecular formula C55H64N12O7 and a molecular weight of 1005.19 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid
• PubChem CID: 161310999
• Molecular Formula: C55H64N12O7
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.50
• IUPAC Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid
• SMILES: C.C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cnccn3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.O=C(O)c1cnccn1
• InChI: InChI=1S/C26H26N6O3.C22H26N4O2.C5H4N2O2.2CH4/c1-3-32-23-7-6-20(16(2)25(23)29-30-32)21(13-24(33)34)18-5-4-17-8-11-31(15-19(17)12-18)26(35)22-14-27-9-10-28-22;1-4-26-20-8-7-18(14(2)22(20)24-25-26)19(12-21(27)28-3)16-6-5-15-9-10-23-13-17(15)11-16;8-5(9)4-3-6-1-2-7-4;;/h4-7,9-10,12,14,21H,3,8,11,13,15H2,1-2H3,(H,33,34);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;1-3H,(H,8,9);2*1H4
• InChIKey: VIWQVVGCWHEOQT-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 246.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid?

The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid (CID 161310999) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid?

The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid is C.C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cnccn3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.O=C(O)c1cnccn1.

What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid?

The InChIKey is VIWQVVGCWHEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3.C22H26N4O2.C5H4N2O2.2CH4/c1-3-32-23-7-6-20(16(2)25(23)29-30-32)21(13-24(33)34)18-5-4-17-8-11-31(15-19(17)12-18)26(35)22-14-27-9-10-28-22;1-4-26-20-8-7-18(14(2)22(20)24-25-26)19(12-21(27)28-3)16-6-5-15-9-10-23-13-17(15)11-16;8-5(9)4-3-6-1-2-7-4;;/h4-7,9-10,12,14,21H,3,8,11,13,15H2,1-2H3,(H,33,34);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;1-3H,(H,8,9);2*1H4.

What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid?

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid has a molecular weight of 1005.19 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid is sourced from PubChem (CID 161310999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).