2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide

C29H28Cl2N4O — CID 11756387

IUPAC2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H28Cl2N4O/c1-34-11-8-29(9-12-34)27-6-5-22(21-4-2-3-20(13-21)18-32)14-23(27)7-10-35(29)19-28(36)33-26-16-24(30)15-25(31)17-26/h2-6,13-17H,7-12,19H2,1H3,(H,33,36)
InChIKeyYKUSARKBLWKFGR-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.95
Rot. Bonds4

About 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide

2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 11756387) has the molecular formula C29H28Cl2N4O and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID11756387
Molecular FormulaC29H28Cl2N4O
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H28Cl2N4O/c1-34-11-8-29(9-12-34)27-6-5-22(21-4-2-3-20(13-21)18-32)14-23(27)7-10-35(29)19-28(36)33-26-16-24(30)15-25(31)17-26/h2-6,13-17H,7-12,19H2,1H3,(H,33,36)
InChIKeyYKUSARKBLWKFGR-UHFFFAOYSA-N
XLogP5.95
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 11756387) is 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is YKUSARKBLWKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O/c1-34-11-8-29(9-12-34)27-6-5-22(21-4-2-3-20(13-21)18-32)14-23(27)7-10-35(29)19-28(36)33-26-16-24(30)15-25(31)17-26/h2-6,13-17H,7-12,19H2,1H3,(H,33,36).
What are the key properties of 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 519.48 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 11756387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).