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

C32H42N4O4 — CID 129390357

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

tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 129390357) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• PubChem CID: 129390357
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• SMILES: CC[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CN(CC(=O)OC(C)(C)C)CC4)no2)cc1COC
• InChI: InChI=1S/C32H42N4O4/c1-6-27-9-7-8-15-36(27)28-13-12-24(18-26(28)21-38-5)31-33-30(34-40-31)23-11-10-22-14-16-35(19-25(22)17-23)20-29(37)39-32(2,3)4/h10-13,17-18,27H,6-9,14-16,19-21H2,1-5H3/t27-/m1/s1
• InChIKey: NUZXJKNDHDZYCV-HHHXNRCGSA-N
• XLogP: 6.02
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 129390357) is tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

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

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

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

The InChIKey is NUZXJKNDHDZYCV-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-6-27-9-7-8-15-36(27)28-13-12-24(18-26(28)21-38-5)31-33-30(34-40-31)23-11-10-22-14-16-35(19-25(22)17-23)20-29(37)39-32(2,3)4/h10-13,17-18,27H,6-9,14-16,19-21H2,1-5H3/t27-/m1/s1.

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

tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 546.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 129390357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).