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

C34H38N4O — CID 142847086

IUPAC2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCc3cc(-c4cccc(C#N)c4)ccc3C23CCN(C2CCC2)CC3)c1
InChIInChI=1S/C34H38N4O/c1-24-17-25(2)19-30(18-24)36-33(39)23-38-14-11-29-21-28(27-6-3-5-26(20-27)22-35)9-10-32(29)34(38)12-15-37(16-13-34)31-7-4-8-31/h3,5-6,9-10,17-21,31H,4,7-8,11-16,23H2,1-2H3,(H,36,39)
InChIKeyMNSWPZHIFVLVJE-UHFFFAOYSA-N
MW518.71 g/mol
LogP6.18
Rot. Bonds5

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

2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 142847086) has the molecular formula C34H38N4O and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID142847086
Molecular FormulaC34H38N4O
Molecular Weight518.71 g/mol
Exact Mass518.30
IUPAC Name2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCc3cc(-c4cccc(C#N)c4)ccc3C23CCN(C2CCC2)CC3)c1
InChIInChI=1S/C34H38N4O/c1-24-17-25(2)19-30(18-24)36-33(39)23-38-14-11-29-21-28(27-6-3-5-26(20-27)22-35)9-10-32(29)34(38)12-15-37(16-13-34)31-7-4-8-31/h3,5-6,9-10,17-21,31H,4,7-8,11-16,23H2,1-2H3,(H,36,39)
InChIKeyMNSWPZHIFVLVJE-UHFFFAOYSA-N
XLogP6.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 56.18
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'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide (CID 142847086) is 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2CCc3cc(-c4cccc(C#N)c4)ccc3C23CCN(C2CCC2)CC3)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is MNSWPZHIFVLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O/c1-24-17-25(2)19-30(18-24)36-33(39)23-38-14-11-29-21-28(27-6-3-5-26(20-27)22-35)9-10-32(29)34(38)12-15-37(16-13-34)31-7-4-8-31/h3,5-6,9-10,17-21,31H,4,7-8,11-16,23H2,1-2H3,(H,36,39).
What are the key properties of 2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide?
2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 518.71 g/mol, XLogP of 6.18, 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'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 142847086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).