tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C33H48N4O6 — CID 22888493

About tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 22888493) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 22888493
• Molecular Formula: C33H48N4O6
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.36
• IUPAC Name: tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: CC(O)C(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(Oc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C33H48N4O6/c1-21(2)36(22(3)4)19-17-34-30(39)29-27-15-14-26(42-25-12-10-9-11-13-25)20-24(27)16-18-37(29)31(40)28(23(5)38)35-32(41)43-33(6,7)8/h9-15,20-23,28-29,38H,16-19H2,1-8H3,(H,34,39)(H,35,41)
• InChIKey: DRYLOTZURURJFL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 22888493) is tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is CC(O)C(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(Oc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DRYLOTZURURJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-21(2)36(22(3)4)19-17-34-30(39)29-27-15-14-26(42-25-12-10-9-11-13-25)20-24(27)16-18-37(29)31(40)28(23(5)38)35-32(41)43-33(6,7)8/h9-15,20-23,28-29,38H,16-19H2,1-8H3,(H,34,39)(H,35,41).

What are the key properties of tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22888493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).