N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C23H28N6O — CID 126476974

IUPACN-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H28N6O/c1-27(2)12-11-25-23(30)20-17-26-22(19-8-4-3-7-18(19)20)29-15-13-28(14-16-29)21-9-5-6-10-24-21/h3-10,17H,11-16H2,1-2H3,(H,25,30)
InChIKeyFQKJQHVMRGJAFI-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.25
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 126476974) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID126476974
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H28N6O/c1-27(2)12-11-25-23(30)20-17-26-22(19-8-4-3-7-18(19)20)29-15-13-28(14-16-29)21-9-5-6-10-24-21/h3-10,17H,11-16H2,1-2H3,(H,25,30)
InChIKeyFQKJQHVMRGJAFI-UHFFFAOYSA-N
XLogP2.25
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096318
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174450
N-[2-(dimethylamino)ethyl]-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109083595
N-[3-(dimethylamino)propyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109344900
N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
CID 122174297
[2-[2-(dimethylamino)ethylamino]pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109252908
N-[2-(4-methylphenyl)ethyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360398
N-propyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxamide
CID 117089242
N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 84576380
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 126476974) is N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is CN(C)CCNC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is FQKJQHVMRGJAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-27(2)12-11-25-23(30)20-17-26-22(19-8-4-3-7-18(19)20)29-15-13-28(14-16-29)21-9-5-6-10-24-21/h3-10,17H,11-16H2,1-2H3,(H,25,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 126476974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).