tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H42N4O6 — CID 89171722

About tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89171722) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 89171722
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCOC(=O)CC1c2ccc(-c3noc(-c4ccc(OC(C)C)c(N)c4)n3)c(C)c2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N4O6/c1-8-9-16-39-28(37)18-26-24-12-11-23(20(4)22(24)14-15-36(26)31(38)41-32(5,6)7)29-34-30(42-35-29)21-10-13-27(25(33)17-21)40-19(2)3/h10-13,17,19,26H,8-9,14-16,18,33H2,1-7H3
• InChIKey: ZYMDITUSSSDZGO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 130.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89171722) is tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOC(=O)CC1c2ccc(-c3noc(-c4ccc(OC(C)C)c(N)c4)n3)c(C)c2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZYMDITUSSSDZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-8-9-16-39-28(37)18-26-24-12-11-23(20(4)22(24)14-15-36(26)31(38)41-32(5,6)7)29-34-30(42-35-29)21-10-13-27(25(33)17-21)40-19(2)3/h10-13,17,19,26H,8-9,14-16,18,33H2,1-7H3.

What are the key properties of tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-butoxy-2-oxoethyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).