2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide

C52H44Cl4N6O2S — CID 87610680

IUPAC2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3cc(-c4ccccc4)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(-c4cccs4)ccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H23Cl2N3O.C25H21Cl2N3OS/c28-24-8-4-7-23(25(24)29)27(33)31-21-12-15-32(16-13-21)26-22-10-9-19(17-20(22)11-14-30-26)18-5-2-1-3-6-18;26-21-4-1-3-20(23(21)27)25(31)29-18-9-12-30(13-10-18)24-19-7-6-17(22-5-2-14-32-22)15-16(19)8-11-28-24/h1-11,14,17,21H,12-13,15-16H2,(H,31,33);1-8,11,14-15,18H,9-10,12-13H2,(H,29,31)
InChIKeyCPDMIUGIBOUDKG-UHFFFAOYSA-N
MW958.84 g/mol
LogP13.28
Rot. Bonds8

About 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide

2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 87610680) has the molecular formula C52H44Cl4N6O2S and a molecular weight of 958.84 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide
PubChem CID87610680
Molecular FormulaC52H44Cl4N6O2S
Molecular Weight958.84 g/mol
Exact Mass956.20
IUPAC Name2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3cc(-c4ccccc4)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(-c4cccs4)ccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H23Cl2N3O.C25H21Cl2N3OS/c28-24-8-4-7-23(25(24)29)27(33)31-21-12-15-32(16-13-21)26-22-10-9-19(17-20(22)11-14-30-26)18-5-2-1-3-6-18;26-21-4-1-3-20(23(21)27)25(31)29-18-9-12-30(13-10-18)24-19-7-6-17(22-5-2-14-32-22)15-16(19)8-11-28-24/h1-11,14,17,21H,12-13,15-16H2,(H,31,33);1-8,11,14-15,18H,9-10,12-13H2,(H,29,31)
InChIKeyCPDMIUGIBOUDKG-UHFFFAOYSA-N
XLogP13.28
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.84
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 87610680) is 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide is O=C(NC1CCN(c2nccc3cc(-c4ccccc4)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(-c4cccs4)ccc23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide?
The InChIKey is CPDMIUGIBOUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O.C25H21Cl2N3OS/c28-24-8-4-7-23(25(24)29)27(33)31-21-12-15-32(16-13-21)26-22-10-9-19(17-20(22)11-14-30-26)18-5-2-1-3-6-18;26-21-4-1-3-20(23(21)27)25(31)29-18-9-12-30(13-10-18)24-19-7-6-17(22-5-2-14-32-22)15-16(19)8-11-28-24/h1-11,14,17,21H,12-13,15-16H2,(H,31,33);1-8,11,14-15,18H,9-10,12-13H2,(H,29,31).
What are the key properties of 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide?
2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 958.84 g/mol, XLogP of 13.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(6-phenylisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-thiophen-2-ylisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 87610680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).