tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C31H37Cl2N5O4 — CID 166352155

About tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 166352155) has the molecular formula C31H37Cl2N5O4 and a molecular weight of 614.57 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 166352155
• Molecular Formula: C31H37Cl2N5O4
• Molecular Weight: 614.57 g/mol
• Exact Mass: 613.22
• IUPAC Name: tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCC1c2cc(Cl)cc(Cl)c2CCN1C(=O)c1ccc(C)cc1-n1cc(C2COC(C)(C)N2C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C31H37Cl2N5O4/c1-8-25-22-14-19(32)15-23(33)20(22)11-12-36(25)28(39)21-10-9-18(2)13-26(21)37-16-24(34-35-37)27-17-41-31(6,7)38(27)29(40)42-30(3,4)5/h9-10,13-16,25,27H,8,11-12,17H2,1-7H3
• InChIKey: ONGWGKQIFQFXGG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 166352155) is tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCC1c2cc(Cl)cc(Cl)c2CCN1C(=O)c1ccc(C)cc1-n1cc(C2COC(C)(C)N2C(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is ONGWGKQIFQFXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N5O4/c1-8-25-22-14-19(32)15-23(33)20(22)11-12-36(25)28(39)21-10-9-18(2)13-26(21)37-16-24(34-35-37)27-17-41-31(6,7)38(27)29(40)42-30(3,4)5/h9-10,13-16,25,27H,8,11-12,17H2,1-7H3.

What are the key properties of tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 614.57 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-(5,7-dichloro-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 166352155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).