methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane

C69H82N8O7 — CID 163802540

About methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane

methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane (PubChem CID 163802540) has the molecular formula C69H82N8O7 and a molecular weight of 1135.46 g/mol. Its IUPAC name is methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane.

Molecular Properties

• Compound Name: methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane
• PubChem CID: 163802540
• Molecular Formula: C69H82N8O7
• Molecular Weight: 1135.46 g/mol
• Exact Mass: 1134.63
• IUPAC Name: methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane
• SMILES: C1CCOC1.CCn1nnc2c(C)c([C@@H](CC(=O)OC)c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)C(C)C(=O)OC)ccc21
• InChI: InChI=1S/C33H38N4O3.C32H36N4O3.C4H8O/c1-8-37-29-12-11-28(22(5)31(29)34-35-37)30(23(6)33(39)40-7)25-10-9-24-13-14-36(18-27(24)17-25)32(38)26-15-19(2)21(4)20(3)16-26;1-7-36-29-11-10-27(22(5)31(29)33-34-36)28(17-30(37)39-6)24-9-8-23-12-13-35(18-26(23)16-24)32(38)25-14-19(2)21(4)20(3)15-25;1-2-4-5-3-1/h9-12,15-17,23,30H,8,13-14,18H2,1-7H3;8-11,14-16,28H,7,12-13,17-18H2,1-6H3;1-4H2/t23?,30-;28-;/m00./s1
• InChIKey: NGFZSDIQQRMFMY-FRFHRDOESA-N
• XLogP: 12.20
• TPSA: 163.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.46
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane?

The IUPAC name of methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane (CID 163802540) is methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane.

What is the SMILES notation for methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane?

The canonical SMILES for methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane is C1CCOC1.CCn1nnc2c(C)c([C@@H](CC(=O)OC)c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)C(C)C(=O)OC)ccc21.

What is the InChIKey of methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane?

The InChIKey is NGFZSDIQQRMFMY-FRFHRDOESA-N. The full InChI is InChI=1S/C33H38N4O3.C32H36N4O3.C4H8O/c1-8-37-29-12-11-28(22(5)31(29)34-35-37)30(23(6)33(39)40-7)25-10-9-24-13-14-36(18-27(24)17-25)32(38)26-15-19(2)21(4)20(3)16-26;1-7-36-29-11-10-27(22(5)31(29)33-34-36)28(17-30(37)39-6)24-9-8-23-12-13-35(18-26(23)16-24)32(38)25-14-19(2)21(4)20(3)15-25;1-2-4-5-3-1/h9-12,15-17,23,30H,8,13-14,18H2,1-7H3;8-11,14-16,28H,7,12-13,17-18H2,1-6H3;1-4H2/t23?,30-;28-;/m00./s1.

What are the key properties of methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane?

methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane has a molecular weight of 1135.46 g/mol, XLogP of 12.20, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane is sourced from PubChem (CID 163802540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).