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

C31H32Cl2N4O — CID 10256914

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

2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10256914) has the molecular formula C31H32Cl2N4O and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 10256914
• Molecular Formula: C31H32Cl2N4O
• Molecular Weight: 547.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
• SMILES: CC(C)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H32Cl2N4O/c1-21(2)36-12-9-31(10-13-36)29-7-6-24(23-5-3-4-22(14-23)19-34)15-25(29)8-11-37(31)20-30(38)35-28-17-26(32)16-27(33)18-28/h3-7,14-18,21H,8-13,20H2,1-2H3,(H,35,38)
• InChIKey: AIHWMRGISSLYBL-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10256914) is 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is CC(C)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The InChIKey is AIHWMRGISSLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O/c1-21(2)36-12-9-31(10-13-36)29-7-6-24(23-5-3-4-22(14-23)19-34)15-25(29)8-11-37(31)20-30(38)35-28-17-26(32)16-27(33)18-28/h3-7,14-18,21H,8-13,20H2,1-2H3,(H,35,38).

What are the key properties of 2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?

2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 547.53 g/mol, XLogP of 6.73, 5 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'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10256914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).