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

C63H70N8O6 — CID 163538291

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

(2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate (PubChem CID 163538291) has the molecular formula C63H70N8O6 and a molecular weight of 1035.30 g/mol. Its IUPAC name is (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate.

Molecular Properties

• Compound Name: (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate
• PubChem CID: 163538291
• Molecular Formula: C63H70N8O6
• Molecular Weight: 1035.30 g/mol
• Exact Mass: 1034.54
• IUPAC Name: (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate
• SMILES: CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)[C@@H](C)C(=O)O)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)[C@@H](C)C(=O)OC)ccc21
• InChI: InChI=1S/C32H36N4O3.C31H34N4O3/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;1-6-35-27-12-11-26(20(4)29(27)32-33-35)28(21(5)31(37)38)23-10-9-22-13-14-34(17-25(22)16-23)30(36)24-8-7-18(2)19(3)15-24/h8-13,16-17,22,29H,7,14-15,18H2,1-6H3;7-12,15-16,21,28H,6,13-14,17H2,1-5H3,(H,37,38)/t22-,29+;21-,28+/m11/s1
• InChIKey: DYWSQOBSBQMJNO-XZWLYRLJSA-N
• XLogP: 10.94
• TPSA: 165.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.30
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate (CID 163538291) is (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate.

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

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

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

The InChIKey is DYWSQOBSBQMJNO-XZWLYRLJSA-N. The full InChI is InChI=1S/C32H36N4O3.C31H34N4O3/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;1-6-35-27-12-11-26(20(4)29(27)32-33-35)28(21(5)31(37)38)23-10-9-22-13-14-34(17-25(22)16-23)30(36)24-8-7-18(2)19(3)15-24/h8-13,16-17,22,29H,7,14-15,18H2,1-6H3;7-12,15-16,21,28H,6,13-14,17H2,1-5H3,(H,37,38)/t22-,29+;21-,28+/m11/s1.

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

(2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate has a molecular weight of 1035.30 g/mol, XLogP of 10.94, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 163538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).