2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide

C22H18Cl2N4O — CID 68879436

IUPAC2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESN#Cc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1
InChIInChI=1S/C22H18Cl2N4O/c23-19-3-1-2-18(20(19)24)22(29)27-16-7-10-28(11-8-16)21-17-5-4-14(13-25)12-15(17)6-9-26-21/h1-6,9,12,16H,7-8,10-11H2,(H,27,29)
InChIKeyMMBVWILNUPJJRQ-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.81
Rot. Bonds3

About 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide

2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 68879436) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
PubChem CID68879436
Molecular FormulaC22H18Cl2N4O
Molecular Weight425.32 g/mol
Exact Mass424.09
IUPAC Name2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESN#Cc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1
InChIInChI=1S/C22H18Cl2N4O/c23-19-3-1-2-18(20(19)24)22(29)27-16-7-10-28(11-8-16)21-17-5-4-14(13-25)12-15(17)6-9-26-21/h1-6,9,12,16H,7-8,10-11H2,(H,27,29)
InChIKeyMMBVWILNUPJJRQ-UHFFFAOYSA-N
XLogP4.81
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879985
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[6-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 161483146
2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68878574
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
CID 68880991
benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610883
2,3-dichloro-N-[1-[5-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68879893
2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide
CID 24831638
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
CID 68881320
N-[1-(7-anilinoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide
CID 68879453
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 68879436) is 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide is N#Cc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1.
What is the InChIKey of 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide?
The InChIKey is MMBVWILNUPJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c23-19-3-1-2-18(20(19)24)22(29)27-16-7-10-28(11-8-16)21-17-5-4-14(13-25)12-15(17)6-9-26-21/h1-6,9,12,16H,7-8,10-11H2,(H,27,29).
What are the key properties of 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide?
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 425.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 68879436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).