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

C33H34Cl2N4O — CID 10008279

IUPAC2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[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)C32CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C33H34Cl2N4O/c34-27-18-28(35)20-29(19-27)37-32(40)22-39-13-10-26-17-25(24-5-3-4-23(16-24)21-36)8-9-31(26)33(39)11-14-38(15-12-33)30-6-1-2-7-30/h3-5,8-9,16-20,30H,1-2,6-7,10-15,22H2,(H,37,40)
InChIKeyIFVDAKOERJNKCP-UHFFFAOYSA-N
MW573.57 g/mol
LogP7.26
Rot. Bonds5

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

2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10008279) has the molecular formula C33H34Cl2N4O and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10008279
Molecular FormulaC33H34Cl2N4O
Molecular Weight573.57 g/mol
Exact Mass572.21
IUPAC Name2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[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)C32CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C33H34Cl2N4O/c34-27-18-28(35)20-29(19-27)37-32(40)22-39-13-10-26-17-25(24-5-3-4-23(16-24)21-36)8-9-31(26)33(39)11-14-38(15-12-33)30-6-1-2-7-30/h3-5,8-9,16-20,30H,1-2,6-7,10-15,22H2,(H,37,40)
InChIKeyIFVDAKOERJNKCP-UHFFFAOYSA-N
XLogP7.26
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 57.26
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'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10008279) is 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[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)C32CCN(C3CCCC3)CC2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is IFVDAKOERJNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O/c34-27-18-28(35)20-29(19-27)37-32(40)22-39-13-10-26-17-25(24-5-3-4-23(16-24)21-36)8-9-31(26)33(39)11-14-38(15-12-33)30-6-1-2-7-30/h3-5,8-9,16-20,30H,1-2,6-7,10-15,22H2,(H,37,40).
What are the key properties of 2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 573.57 g/mol, XLogP of 7.26, 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'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).