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

C44H39Cl4N7O3 — CID 68879985

IUPAC2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1.N#Cc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1
InChIInChI=1S/C22H18Cl2N4O.C22H21Cl2N3O2/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;1-29-16-5-6-17-14(13-16)7-10-25-21(17)27-11-8-15(9-12-27)26-22(28)18-3-2-4-19(23)20(18)24/h1-6,9,12,16H,7-8,10-11H2,(H,27,29);2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyAWSHKXRYQPBHCX-UHFFFAOYSA-N
MW855.65 g/mol
LogP9.76
Rot. Bonds7

About 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

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 (PubChem CID 68879985) has the molecular formula C44H39Cl4N7O3 and a molecular weight of 855.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
PubChem CID68879985
Molecular FormulaC44H39Cl4N7O3
Molecular Weight855.65 g/mol
Exact Mass853.19
IUPAC Name2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1.N#Cc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1
InChIInChI=1S/C22H18Cl2N4O.C22H21Cl2N3O2/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;1-29-16-5-6-17-14(13-16)7-10-25-21(17)27-11-8-15(9-12-27)26-22(28)18-3-2-4-19(23)20(18)24/h1-6,9,12,16H,7-8,10-11H2,(H,27,29);2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyAWSHKXRYQPBHCX-UHFFFAOYSA-N
XLogP9.76
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.65
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
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
3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
CID 68880252
2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide
CID 24831638
methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
CID 68879918
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;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(N3CCC(NC(=O)c4cccc(Cl)c4Cl)CC3)nccc2c1.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;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide?
The InChIKey is AWSHKXRYQPBHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O.C22H21Cl2N3O2/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;1-29-16-5-6-17-14(13-16)7-10-25-21(17)27-11-8-15(9-12-27)26-22(28)18-3-2-4-19(23)20(18)24/h1-6,9,12,16H,7-8,10-11H2,(H,27,29);2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28).
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-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide?
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 has a molecular weight of 855.65 g/mol, XLogP of 9.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 68879985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).