4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide

C45H54N4O4 — CID 22380641

About 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide

4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide (PubChem CID 22380641) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
• PubChem CID: 22380641
• Molecular Formula: C45H54N4O4
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.41
• IUPAC Name: 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(Cc2ccccc2OCCN2CCC3(CC2)CN(Cc2ccc(C(=O)N(CC)CC)cc2)C(=O)c2ccccc23)cc1
• InChI: InChI=1S/C45H54N4O4/c1-5-47(6-2)42(50)36-21-17-34(18-22-36)31-38-13-9-12-16-41(38)53-30-29-46-27-25-45(26-28-46)33-49(44(52)39-14-10-11-15-40(39)45)32-35-19-23-37(24-20-35)43(51)48(7-3)8-4/h9-24H,5-8,25-33H2,1-4H3
• InChIKey: NZVSEJPJJWBZAJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?

The IUPAC name of 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide (CID 22380641) is 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Cc2ccccc2OCCN2CCC3(CC2)CN(Cc2ccc(C(=O)N(CC)CC)cc2)C(=O)c2ccccc23)cc1.

What is the InChIKey of 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?

The InChIKey is NZVSEJPJJWBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O4/c1-5-47(6-2)42(50)36-21-17-34(18-22-36)31-38-13-9-12-16-41(38)53-30-29-46-27-25-45(26-28-46)33-49(44(52)39-14-10-11-15-40(39)45)32-35-19-23-37(24-20-35)43(51)48(7-3)8-4/h9-24H,5-8,25-33H2,1-4H3.

What are the key properties of 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide?

4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide has a molecular weight of 714.95 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[[4-(diethylcarbamoyl)phenyl]methyl]-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl]ethoxy]phenyl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 22380641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).