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

C65H78N8O7 — CID 161169373

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

3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 161169373) has the molecular formula C65H78N8O7 and a molecular weight of 1083.39 g/mol. Its IUPAC name is 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

• Compound Name: 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• PubChem CID: 161169373
• Molecular Formula: C65H78N8O7
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.60
• IUPAC Name: 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• SMILES: C.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)[C@H](C)C(=O)OC)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CNCC4)[C@H](C)C(=O)OC)ccc21.Cc1ccc(C(=O)O)cc1C
• InChI: InChI=1S/C32H36N4O3.C23H28N4O2.C9H10O2.CH4/c1-7-36-28-13-12-27(21(4)30(28)33-34-36)29(22(5)32(38)39-6)24-11-10-23-14-15-35(18-26(23)17-24)31(37)25-9-8-19(2)20(3)16-25;1-5-27-20-9-8-19(14(2)22(20)25-26-27)21(15(3)23(28)29-4)17-7-6-16-10-11-24-13-18(16)12-17;1-6-3-4-8(9(10)11)5-7(6)2;/h8-13,16-17,22,29H,7,14-15,18H2,1-6H3;6-9,12,15,21,24H,5,10-11,13H2,1-4H3;3-5H,1-2H3,(H,10,11);1H4/t22-,29-;15-,21-;;/m00../s1
• InChIKey: UQYYWUGCZHVYNV-XZFBLYBFSA-N
• XLogP: 11.50
• TPSA: 183.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 161169373) is 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

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

The canonical SMILES for 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is C.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)[C@H](C)C(=O)OC)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CNCC4)[C@H](C)C(=O)OC)ccc21.Cc1ccc(C(=O)O)cc1C.

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

The InChIKey is UQYYWUGCZHVYNV-XZFBLYBFSA-N. The full InChI is InChI=1S/C32H36N4O3.C23H28N4O2.C9H10O2.CH4/c1-7-36-28-13-12-27(21(4)30(28)33-34-36)29(22(5)32(38)39-6)24-11-10-23-14-15-35(18-26(23)17-24)31(37)25-9-8-19(2)20(3)16-25;1-5-27-20-9-8-19(14(2)22(20)25-26-27)21(15(3)23(28)29-4)17-7-6-16-10-11-24-13-18(16)12-17;1-6-3-4-8(9(10)11)5-7(6)2;/h8-13,16-17,22,29H,7,14-15,18H2,1-6H3;6-9,12,15,21,24H,5,10-11,13H2,1-4H3;3-5H,1-2H3,(H,10,11);1H4/t22-,29-;15-,21-;;/m00../s1.

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

3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 1083.39 g/mol, XLogP of 11.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethylbenzoic acid;methane;methyl (2S,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate;methyl (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 161169373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).