N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide

C25H30N4O — CID 22503016

IUPACN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C25H30N4O/c1-3-7-24(30)26-21-12-10-19(11-13-21)23-18-20-8-5-6-9-22(20)25(27-23)29-16-14-28(4-2)15-17-29/h5-6,8-13,18H,3-4,7,14-17H2,1-2H3,(H,26,30)
InChIKeyCUTLHPZLDCAOQH-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.78
Rot. Bonds6

About N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide

N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide (PubChem CID 22503016) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide
PubChem CID22503016
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C25H30N4O/c1-3-7-24(30)26-21-12-10-19(11-13-21)23-18-20-8-5-6-9-22(20)25(27-23)29-16-14-28(4-2)15-17-29/h5-6,8-13,18H,3-4,7,14-17H2,1-2H3,(H,26,30)
InChIKeyCUTLHPZLDCAOQH-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide
CID 22503376
N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
CID 22503347
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
CID 22503641
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl] N-ethylcarbamate
CID 20720257
4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-propylbenzenesulfonamide
CID 22503012
1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
CID 22502772
4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-N-methyl-N-propylbenzenesulfonamide
CID 22502796
1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
CID 22502737
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
CID 22502852
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
CID 22502988
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
CID 22503435
1-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propan-1-ol
CID 18325819

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide?
The IUPAC name of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide (CID 22503016) is N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide.
What is the SMILES notation for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide?
The canonical SMILES for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide is CCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.
What is the InChIKey of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide?
The InChIKey is CUTLHPZLDCAOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-3-7-24(30)26-21-12-10-19(11-13-21)23-18-20-8-5-6-9-22(20)25(27-23)29-16-14-28(4-2)15-17-29/h5-6,8-13,18H,3-4,7,14-17H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide?
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide has a molecular weight of 402.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide is sourced from PubChem (CID 22503016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).