tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate

C33H37F2N3O4 — CID 69182759

About tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 69182759) has the molecular formula C33H37F2N3O4 and a molecular weight of 577.67 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate
• PubChem CID: 69182759
• Molecular Formula: C33H37F2N3O4
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.28
• IUPAC Name: tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate
• SMILES: COc1ccc2nccc(CC[C@@H]3CC[C@@H](N(CC=Cc4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC#N)O3)c2c1
• InChI: InChI=1S/C33H37F2N3O4/c1-33(2,3)42-32(39)38(19-5-6-23-20-24(34)8-12-28(23)35)30-14-11-25(41-31(30)15-17-36)9-7-22-16-18-37-29-13-10-26(40-4)21-27(22)29/h5-6,8,10,12-13,16,18,20-21,25,30-31H,7,9,11,14-15,19H2,1-4H3/t25-,30-,31-/m1/s1
• InChIKey: KALOGDKGWJTGOY-KVXGTOJUSA-N
• XLogP: 7.23
• TPSA: 84.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate (CID 69182759) is tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate is COc1ccc2nccc(CC[C@@H]3CC[C@@H](N(CC=Cc4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC#N)O3)c2c1.

What is the InChIKey of tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate?

The InChIKey is KALOGDKGWJTGOY-KVXGTOJUSA-N. The full InChI is InChI=1S/C33H37F2N3O4/c1-33(2,3)42-32(39)38(19-5-6-23-20-24(34)8-12-28(23)35)30-14-11-25(41-31(30)15-17-36)9-7-22-16-18-37-29-13-10-26(40-4)21-27(22)29/h5-6,8,10,12-13,16,18,20-21,25,30-31H,7,9,11,14-15,19H2,1-4H3/t25-,30-,31-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate?

tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 577.67 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 69182759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).