tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate

C33H40FN3O3 — CID 58027189

About tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate (PubChem CID 58027189) has the molecular formula C33H40FN3O3 and a molecular weight of 545.70 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate
• PubChem CID: 58027189
• Molecular Formula: C33H40FN3O3
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.31
• IUPAC Name: tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate
• SMILES: COc1cc(F)ccc1-c1ccc2c(c1CNc1ccccc1CCNC(=O)OC(C)(C)C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C33H40FN3O3/c1-21-19-33(5,6)37-28-15-14-24(25-13-12-23(34)18-29(25)39-7)26(30(21)28)20-36-27-11-9-8-10-22(27)16-17-35-31(38)40-32(2,3)4/h8-15,18-19,36-37H,16-17,20H2,1-7H3,(H,35,38)
• InChIKey: LZZOEQUEKWRIAD-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate (CID 58027189) is tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate is COc1cc(F)ccc1-c1ccc2c(c1CNc1ccccc1CCNC(=O)OC(C)(C)C)C(C)=CC(C)(C)N2.

What is the InChIKey of tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate?

The InChIKey is LZZOEQUEKWRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O3/c1-21-19-33(5,6)37-28-15-14-24(25-13-12-23(34)18-29(25)39-7)26(30(21)28)20-36-27-11-9-8-10-22(27)16-17-35-31(38)40-32(2,3)4/h8-15,18-19,36-37H,16-17,20H2,1-7H3,(H,35,38).

What are the key properties of tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate?

tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate has a molecular weight of 545.70 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 58027189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).