N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide

C25H30N4O — CID 10525171

IUPACN,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIInChI=1S/C25H30N4O/c1-3-28(4-2)25(30)20-10-8-19(9-11-20)24(29-16-14-26-15-17-29)23-7-5-6-21-18-27-13-12-22(21)23/h5-13,18,24,26H,3-4,14-17H2,1-2H3
InChIKeyWAXHVFCFNPHKLK-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.71
Rot. Bonds6

About N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide

N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide (PubChem CID 10525171) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide
PubChem CID10525171
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIInChI=1S/C25H30N4O/c1-3-28(4-2)25(30)20-10-8-19(9-11-20)24(29-16-14-26-15-17-29)23-7-5-6-21-18-27-13-12-22(21)23/h5-13,18,24,26H,3-4,14-17H2,1-2H3
InChIKeyWAXHVFCFNPHKLK-UHFFFAOYSA-N
XLogP3.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide (CID 10525171) is N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide?
The InChIKey is WAXHVFCFNPHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-3-28(4-2)25(30)20-10-8-19(9-11-20)24(29-16-14-26-15-17-29)23-7-5-6-21-18-27-13-12-22(21)23/h5-13,18,24,26H,3-4,14-17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide?
N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide has a molecular weight of 402.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[isoquinolin-5-yl(piperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 10525171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).