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

C28H26Cl2N4O — CID 10029161

IUPAC2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCNCC2)c1
InChIInChI=1S/C28H26Cl2N4O/c29-23-14-24(30)16-25(15-23)33-27(35)18-34-11-6-22-13-21(20-3-1-2-19(12-20)17-31)4-5-26(22)28(34)7-9-32-10-8-28/h1-5,12-16,32H,6-11,18H2,(H,33,35)
InChIKeyPFWFUDCVIXPZQE-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.61
Rot. Bonds4

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

2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10029161) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10029161
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCNCC2)c1
InChIInChI=1S/C28H26Cl2N4O/c29-23-14-24(30)16-25(15-23)33-27(35)18-34-11-6-22-13-21(20-3-1-2-19(12-20)17-31)4-5-26(22)28(34)7-9-32-10-8-28/h1-5,12-16,32H,6-11,18H2,(H,33,35)
InChIKeyPFWFUDCVIXPZQE-UHFFFAOYSA-N
XLogP5.61
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10029161) is 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCNCC2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is PFWFUDCVIXPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c29-23-14-24(30)16-25(15-23)33-27(35)18-34-11-6-22-13-21(20-3-1-2-19(12-20)17-31)4-5-26(22)28(34)7-9-32-10-8-28/h1-5,12-16,32H,6-11,18H2,(H,33,35).
What are the key properties of 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 505.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10029161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).