N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide

C22H23N3O — CID 46360419

IUPACN-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C22H23N3O/c1-16-8-7-9-17(14-16)24-22(26)20-15-23-21(25-12-5-2-6-13-25)19-11-4-3-10-18(19)20/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,24,26)
InChIKeyNVCWJBURVCVROZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.79
Rot. Bonds3

About N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide

N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide (PubChem CID 46360419) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
PubChem CID46360419
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C22H23N3O/c1-16-8-7-9-17(14-16)24-22(26)20-15-23-21(25-12-5-2-6-13-25)19-11-4-3-10-18(19)20/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,24,26)
InChIKeyNVCWJBURVCVROZ-UHFFFAOYSA-N
XLogP4.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360413
N-(3-methylphenyl)-2-piperidin-1-ylquinoline-4-carboxamide
CID 745042
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174520
ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
CID 46360319
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
N-[2-(4-methylphenyl)ethyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360398
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094075
N-(3-methylphenyl)-4-(3-piperidin-1-ylpyrazin-2-yl)benzamide
CID 50848199
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
CID 92876993
N-(3-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225773
6-(azepan-1-yl)-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109126354

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide (CID 46360419) is N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide is Cc1cccc(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1.
What is the InChIKey of N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
The InChIKey is NVCWJBURVCVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-8-7-9-17(14-16)24-22(26)20-15-23-21(25-12-5-2-6-13-25)19-11-4-3-10-18(19)20/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,24,26).
What are the key properties of N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide?
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 46360419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).