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

C32H36Cl2N4O — CID 10257298

IUPAC2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CN1CCc2cc(-c3cccnc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H36Cl2N4O/c33-26-17-27(34)19-28(18-26)36-31(39)21-38-15-11-24-16-23(25-4-3-12-35-20-25)7-8-30(24)32(38)22-9-13-37(14-10-22)29-5-1-2-6-29/h3-4,7-8,12,16-20,22,29,32H,1-2,5-6,9-11,13-15,21H2,(H,36,39)
InChIKeyRTIVWDSFWBAUKZ-UHFFFAOYSA-N
MW563.57 g/mol
LogP7.25
Rot. Bonds6

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

2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10257298) 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-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID10257298
Molecular FormulaC32H36Cl2N4O
Molecular Weight563.57 g/mol
Exact Mass562.23
IUPAC Name2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CN1CCc2cc(-c3cccnc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H36Cl2N4O/c33-26-17-27(34)19-28(18-26)36-31(39)21-38-15-11-24-16-23(25-4-3-12-35-20-25)7-8-30(24)32(38)22-9-13-37(14-10-22)29-5-1-2-6-29/h3-4,7-8,12,16-20,22,29,32H,1-2,5-6,9-11,13-15,21H2,(H,36,39)
InChIKeyRTIVWDSFWBAUKZ-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-3-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-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10257298) is 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-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-3-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-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is O=C(CN1CCc2cc(-c3cccnc3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is RTIVWDSFWBAUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O/c33-26-17-27(34)19-28(18-26)36-31(39)21-38-15-11-24-16-23(25-4-3-12-35-20-25)7-8-30(24)32(38)22-9-13-37(14-10-22)29-5-1-2-6-29/h3-4,7-8,12,16-20,22,29,32H,1-2,5-6,9-11,13-15,21H2,(H,36,39).
What are the key properties of 2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[1-(1-cyclopentylpiperidin-4-yl)-6-pyridin-3-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-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10257298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).