N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide

C43H39Cl5N6O2 — CID 68879884

IUPACN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-19-9-12-26(13-10-19)21-20-7-6-18(23)14-17(20)8-11-24-21;22-13-1-2-16-12(9-13)3-6-26-20(16)28-7-4-15(5-8-28)27-21(29)19-17(24)10-14(23)11-18(19)25/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,15H,4-5,7-8H2,(H,27,29)
InChIKeyVAWBFFPOLAGHPJ-UHFFFAOYSA-N
MW849.09 g/mol
LogP10.84
Rot. Bonds6

About N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 68879884) has the molecular formula C43H39Cl5N6O2 and a molecular weight of 849.09 g/mol. Its IUPAC name is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide
PubChem CID68879884
Molecular FormulaC43H39Cl5N6O2
Molecular Weight849.09 g/mol
Exact Mass846.16
IUPAC NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-19-9-12-26(13-10-19)21-20-7-6-18(23)14-17(20)8-11-24-21;22-13-1-2-16-12(9-13)3-6-26-20(16)28-7-4-15(5-8-28)27-21(29)19-17(24)10-14(23)11-18(19)25/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,15H,4-5,7-8H2,(H,27,29)
InChIKeyVAWBFFPOLAGHPJ-UHFFFAOYSA-N
XLogP10.84
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 68879884) is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide is Cc1ccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The InChIKey is VAWBFFPOLAGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-19-9-12-26(13-10-19)21-20-7-6-18(23)14-17(20)8-11-24-21;22-13-1-2-16-12(9-13)3-6-26-20(16)28-7-4-15(5-8-28)27-21(29)19-17(24)10-14(23)11-18(19)25/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,15H,4-5,7-8H2,(H,27,29).
What are the key properties of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide?
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 849.09 g/mol, XLogP of 10.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 68879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).