N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide

C22H22ClN3O — CID 46360413

IUPACN-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C22H22ClN3O/c1-15-13-16(23)9-10-20(15)25-22(27)19-14-24-21(26-11-5-2-6-12-26)18-8-4-3-7-17(18)19/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,25,27)
InChIKeyCUDSTZKHURTTFK-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.44
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide

N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide (PubChem CID 46360413) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
PubChem CID46360413
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C22H22ClN3O/c1-15-13-16(23)9-10-20(15)25-22(27)19-14-24-21(26-11-5-2-6-12-26)18-8-4-3-7-17(18)19/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,25,27)
InChIKeyCUDSTZKHURTTFK-UHFFFAOYSA-N
XLogP5.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
N-(2-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360327
1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)pyridine-3-carboxamide
CID 84576944
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174520
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
N-(4-chloro-2-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225802
6-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)pyridazine-3-carboxamide
CID 109126380
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322360
N-[2-(4-methylphenyl)ethyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360398
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide (CID 46360413) is N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cnc(N2CCCCC2)c2ccccc12.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The InChIKey is CUDSTZKHURTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-13-16(23)9-10-20(15)25-22(27)19-14-24-21(26-11-5-2-6-12-26)18-8-4-3-7-17(18)19/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,25,27).
What are the key properties of N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 46360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).