2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide

C33H34Cl2N4OS — CID 10031575

IUPAC2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCSC3)CC2)c1
InChIInChI=1S/C33H34Cl2N4OS/c34-27-16-28(35)18-29(17-27)37-32(40)20-39-12-8-26-15-25(24-3-1-2-22(14-24)19-36)4-5-31(26)33(39)23-6-10-38(11-7-23)30-9-13-41-21-30/h1-5,14-18,23,30,33H,6-13,20-21H2,(H,37,40)
InChIKeyBWOQYUBQTJIHJV-UHFFFAOYSA-N
MW605.64 g/mol
LogP7.29
Rot. Bonds6

About 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide

2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10031575) has the molecular formula C33H34Cl2N4OS and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10031575
Molecular FormulaC33H34Cl2N4OS
Molecular Weight605.64 g/mol
Exact Mass604.18
IUPAC Name2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCSC3)CC2)c1
InChIInChI=1S/C33H34Cl2N4OS/c34-27-16-28(35)18-29(17-27)37-32(40)20-39-12-8-26-15-25(24-3-1-2-22(14-24)19-36)4-5-31(26)33(39)23-6-10-38(11-7-23)30-9-13-41-21-30/h1-5,14-18,23,30,33H,6-13,20-21H2,(H,37,40)
InChIKeyBWOQYUBQTJIHJV-UHFFFAOYSA-N
XLogP7.29
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10031575) is 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCSC3)CC2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is BWOQYUBQTJIHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4OS/c34-27-16-28(35)18-29(17-27)37-32(40)20-39-12-8-26-15-25(24-3-1-2-22(14-24)19-36)4-5-31(26)33(39)23-6-10-38(11-7-23)30-9-13-41-21-30/h1-5,14-18,23,30,33H,6-13,20-21H2,(H,37,40).
What are the key properties of 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 605.64 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).