tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C33H44N4O4 — CID 129380101

About tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 129380101) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
• PubChem CID: 129380101
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
• SMILES: CC[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)OC(C)(C)C)CC4)no2)cc1COC
• InChI: InChI=1S/C33H44N4O4/c1-6-28-9-7-8-16-37(28)29-13-12-25(20-27(29)22-39-5)32-34-31(35-41-32)24-11-10-23-14-17-36(21-26(23)19-24)18-15-30(38)40-33(2,3)4/h10-13,19-20,28H,6-9,14-18,21-22H2,1-5H3/t28-/m1/s1
• InChIKey: MCMXNXJXROJVJV-MUUNZHRXSA-N
• XLogP: 6.41
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 129380101) is tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is CC[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)OC(C)(C)C)CC4)no2)cc1COC.

What is the InChIKey of tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The InChIKey is MCMXNXJXROJVJV-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-6-28-9-7-8-16-37(28)29-13-12-25(20-27(29)22-39-5)32-34-31(35-41-32)24-11-10-23-14-17-36(21-26(23)19-24)18-15-30(38)40-33(2,3)4/h10-13,19-20,28H,6-9,14-18,21-22H2,1-5H3/t28-/m1/s1.

What are the key properties of tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 560.74 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 129380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).