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

C63H76N8O7 — CID 157462033

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

3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 157462033) has the molecular formula C63H76N8O7 and a molecular weight of 1057.35 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

• Compound Name: 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• PubChem CID: 157462033
• Molecular Formula: C63H76N8O7
• Molecular Weight: 1057.35 g/mol
• Exact Mass: 1056.58
• IUPAC Name: 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• SMILES: C.C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cc(C)cc(C)c3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.Cc1cc(C)cc(C(=O)O)c1
• InChI: InChI=1S/C30H32N4O3.C22H26N4O2.C9H10O2.2CH4/c1-5-34-27-9-8-25(20(4)29(27)31-32-34)26(16-28(35)36)22-7-6-21-10-11-33(17-24(21)15-22)30(37)23-13-18(2)12-19(3)14-23;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;1-6-3-7(2)5-8(4-6)9(10)11;;/h6-9,12-15,26H,5,10-11,16-17H2,1-4H3,(H,35,36);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;3-5H,1-2H3,(H,10,11);2*1H4
• InChIKey: BUAOWHKVLLEZEV-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 194.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.35
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 157462033) is 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

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

The canonical SMILES for 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is C.C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cc(C)cc(C)c3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.Cc1cc(C)cc(C(=O)O)c1.

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

The InChIKey is BUAOWHKVLLEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.C22H26N4O2.C9H10O2.2CH4/c1-5-34-27-9-8-25(20(4)29(27)31-32-34)26(16-28(35)36)22-7-6-21-10-11-33(17-24(21)15-22)30(37)23-13-18(2)12-19(3)14-23;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;1-6-3-7(2)5-8(4-6)9(10)11;;/h6-9,12-15,26H,5,10-11,16-17H2,1-4H3,(H,35,36);5-8,11,19,23H,4,9-10,12-13H2,1-3H3;3-5H,1-2H3,(H,10,11);2*1H4.

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

3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 1057.35 g/mol, XLogP of 11.56, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 157462033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).