tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate

C36H40ClN3O3 — CID 89488408

About tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate

tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate (PubChem CID 89488408) has the molecular formula C36H40ClN3O3 and a molecular weight of 598.19 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate
• PubChem CID: 89488408
• Molecular Formula: C36H40ClN3O3
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.28
• IUPAC Name: tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate
• SMILES: CCN(CC)C(=O)c1ccccc1CCC(NC(=O)OC(C)(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C36H40ClN3O3/c1-6-40(7-2)34(41)31-14-9-8-12-26(31)18-22-32(39-35(42)43-36(3,4)5)28-13-10-11-25(23-28)15-20-30-21-17-27-16-19-29(37)24-33(27)38-30/h8-17,19-21,23-24,32H,6-7,18,22H2,1-5H3,(H,39,42)/b20-15+
• InChIKey: LDLFDQLZVFRVAP-HMMYKYKNSA-N
• XLogP: 8.74
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate (CID 89488408) is tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate is CCN(CC)C(=O)c1ccccc1CCC(NC(=O)OC(C)(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate?

The InChIKey is LDLFDQLZVFRVAP-HMMYKYKNSA-N. The full InChI is InChI=1S/C36H40ClN3O3/c1-6-40(7-2)34(41)31-14-9-8-12-26(31)18-22-32(39-35(42)43-36(3,4)5)28-13-10-11-25(23-28)15-20-30-21-17-27-16-19-29(37)24-33(27)38-30/h8-17,19-21,23-24,32H,6-7,18,22H2,1-5H3,(H,39,42)/b20-15+.

What are the key properties of tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate?

tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate has a molecular weight of 598.19 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(diethylcarbamoyl)phenyl]propyl]carbamate is sourced from PubChem (CID 89488408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).