tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

C29H34N4O5 — CID 167103662

About tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 167103662) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
• PubChem CID: 167103662
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@H](C#N)Cc2ccc3c(c2)CCN(c2ccccc2)C3=O)CCOCC1
• InChI: InChI=1S/C29H34N4O5/c1-28(2,3)38-27(36)32-29(12-15-37-16-13-29)26(35)31-22(19-30)18-20-9-10-24-21(17-20)11-14-33(25(24)34)23-7-5-4-6-8-23/h4-10,17,22H,11-16,18H2,1-3H3,(H,31,35)(H,32,36)/t22-/m0/s1
• InChIKey: WJLVGOWWLMIHGH-QFIPXVFZSA-N
• XLogP: 3.51
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (CID 167103662) is tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@H](C#N)Cc2ccc3c(c2)CCN(c2ccccc2)C3=O)CCOCC1.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?

The InChIKey is WJLVGOWWLMIHGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-28(2,3)38-27(36)32-29(12-15-37-16-13-29)26(35)31-22(19-30)18-20-9-10-24-21(17-20)11-14-33(25(24)34)23-7-5-4-6-8-23/h4-10,17,22H,11-16,18H2,1-3H3,(H,31,35)(H,32,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 518.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 167103662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).