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

C30H28Cl2N4O2 — CID 10007632

IUPAC2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H28Cl2N4O2/c1-20(37)35-11-8-30(9-12-35)28-6-5-23(22-4-2-3-21(13-22)18-33)14-24(28)7-10-36(30)19-29(38)34-27-16-25(31)15-26(32)17-27/h2-6,13-17H,7-12,19H2,1H3,(H,34,38)
InChIKeyQJLGVGZUORHJII-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.87
Rot. Bonds4

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

2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10007632) has the molecular formula C30H28Cl2N4O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10007632
Molecular FormulaC30H28Cl2N4O2
Molecular Weight547.49 g/mol
Exact Mass546.16
IUPAC Name2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H28Cl2N4O2/c1-20(37)35-11-8-30(9-12-35)28-6-5-23(22-4-2-3-21(13-22)18-33)14-24(28)7-10-36(30)19-29(38)34-27-16-25(31)15-26(32)17-27/h2-6,13-17H,7-12,19H2,1H3,(H,34,38)
InChIKeyQJLGVGZUORHJII-UHFFFAOYSA-N
XLogP5.87
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10007632) is 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is CC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is QJLGVGZUORHJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O2/c1-20(37)35-11-8-30(9-12-35)28-6-5-23(22-4-2-3-21(13-22)18-33)14-24(28)7-10-36(30)19-29(38)34-27-16-25(31)15-26(32)17-27/h2-6,13-17H,7-12,19H2,1H3,(H,34,38).
What are the key properties of 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 547.49 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10007632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).