ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate

C32H41Cl2N3O4S — CID 58089605

About ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate

ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate (PubChem CID 58089605) has the molecular formula C32H41Cl2N3O4S and a molecular weight of 634.67 g/mol. Its IUPAC name is ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
• PubChem CID: 58089605
• Molecular Formula: C32H41Cl2N3O4S
• Molecular Weight: 634.67 g/mol
• Exact Mass: 633.22
• IUPAC Name: ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
• SMILES: CCOC(=O)N1C2CCCCC1CC(N1CCC3(CC1)CN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc13)CC2
• InChI: InChI=1S/C32H41Cl2N3O4S/c1-2-41-31(38)37-24-8-4-5-9-26(37)19-25(12-11-24)35-17-15-32(16-18-35)22-36(21-23-7-3-6-10-28(23)32)42(39,40)27-13-14-29(33)30(34)20-27/h3,6-7,10,13-14,20,24-26H,2,4-5,8-9,11-12,15-19,21-22H2,1H3
• InChIKey: OKUQSONCNWQJBT-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The IUPAC name of ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate (CID 58089605) is ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate.

What is the SMILES notation for ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The canonical SMILES for ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate is CCOC(=O)N1C2CCCCC1CC(N1CCC3(CC1)CN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc13)CC2.

What is the InChIKey of ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

The InChIKey is OKUQSONCNWQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N3O4S/c1-2-41-31(38)37-24-8-4-5-9-26(37)19-25(12-11-24)35-17-15-32(16-18-35)22-36(21-23-7-3-6-10-28(23)32)42(39,40)27-13-14-29(33)30(34)20-27/h3,6-7,10,13-14,20,24-26H,2,4-5,8-9,11-12,15-19,21-22H2,1H3.

What are the key properties of ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate?

ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate has a molecular weight of 634.67 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate is sourced from PubChem (CID 58089605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).