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

C26H33ClN4O — CID 22503347

IUPACN-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
SMILESCCCC(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-3-7-25(31)27-19-20-10-12-21(13-11-20)24-18-22-8-5-6-9-23(22)26(28-24)30-16-14-29(4-2)15-17-30;/h5-6,8-13,18H,3-4,7,14-17,19H2,1-2H3,(H,27,31);1H
InChIKeyWEMXKPKCDVYBHM-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.88
Rot. Bonds7

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

N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride (PubChem CID 22503347) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
PubChem CID22503347
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC NameN-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
SMILESCCCC(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-3-7-25(31)27-19-20-10-12-21(13-11-20)24-18-22-8-5-6-9-23(22)26(28-24)30-16-14-29(4-2)15-17-30;/h5-6,8-13,18H,3-4,7,14-17,19H2,1-2H3,(H,27,31);1H
InChIKeyWEMXKPKCDVYBHM-UHFFFAOYSA-N
XLogP4.88
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride (CID 22503347) is N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride is CCCC(=O)NCc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cc1.Cl.
What is the InChIKey of N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride?
The InChIKey is WEMXKPKCDVYBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.ClH/c1-3-7-25(31)27-19-20-10-12-21(13-11-20)24-18-22-8-5-6-9-23(22)26(28-24)30-16-14-29(4-2)15-17-30;/h5-6,8-13,18H,3-4,7,14-17,19H2,1-2H3,(H,27,31);1H.
What are the key properties of N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride?
N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 4.88, 7 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]methyl]butanamide;hydrochloride is sourced from PubChem (CID 22503347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).