2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide

C32H36Cl2N4O — CID 10099409

IUPAC2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CN1CCc2cc(-c3ccncc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H36Cl2N4O/c33-26-18-27(34)20-28(19-26)36-31(39)21-38-16-11-25-17-24(22-7-12-35-13-8-22)5-6-30(25)32(38)23-9-14-37(15-10-23)29-3-1-2-4-29/h5-8,12-13,17-20,23,29,32H,1-4,9-11,14-16,21H2,(H,36,39)
InChIKeyXSLYYJWTXUSRQA-UHFFFAOYSA-N
MW563.57 g/mol
LogP7.25
Rot. Bonds6

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

2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10099409) has the molecular formula C32H36Cl2N4O and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10099409
Molecular FormulaC32H36Cl2N4O
Molecular Weight563.57 g/mol
Exact Mass562.23
IUPAC Name2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CN1CCc2cc(-c3ccncc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H36Cl2N4O/c33-26-18-27(34)20-28(19-26)36-31(39)21-38-16-11-25-17-24(22-7-12-35-13-8-22)5-6-30(25)32(38)23-9-14-37(15-10-23)29-3-1-2-4-29/h5-8,12-13,17-20,23,29,32H,1-4,9-11,14-16,21H2,(H,36,39)
InChIKeyXSLYYJWTXUSRQA-UHFFFAOYSA-N
XLogP7.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10099409) is 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is O=C(CN1CCc2cc(-c3ccncc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is XSLYYJWTXUSRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O/c33-26-18-27(34)20-28(19-26)36-31(39)21-38-16-11-25-17-24(22-7-12-35-13-8-22)5-6-30(25)32(38)23-9-14-37(15-10-23)29-3-1-2-4-29/h5-8,12-13,17-20,23,29,32H,1-4,9-11,14-16,21H2,(H,36,39).
What are the key properties of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 563.57 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10099409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).