6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine

C28H33N5 — CID 145392368

IUPAC6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
SMILESC=CN(C)/C(=C\C)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H33N5/c1-6-27(32(5)7-2)23-11-12-24-20-29-28(19-25(24)17-23)30-21(3)22-9-8-10-26(18-22)33-15-13-31(4)14-16-33/h6-12,17-20H,2-3,13-16H2,1,4-5H3,(H,29,30)/b27-6-
InChIKeyXEGYVYUSDRXFLO-UYOSMMAWSA-N
MW439.61 g/mol
LogP5.51
Rot. Bonds7

About 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine

6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine (PubChem CID 145392368) has the molecular formula C28H33N5 and a molecular weight of 439.61 g/mol. Its IUPAC name is 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
PubChem CID145392368
Molecular FormulaC28H33N5
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC Name6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
SMILESC=CN(C)/C(=C\C)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H33N5/c1-6-27(32(5)7-2)23-11-12-24-20-29-28(19-25(24)17-23)30-21(3)22-9-8-10-26(18-22)33-15-13-31(4)14-16-33/h6-12,17-20H,2-3,13-16H2,1,4-5H3,(H,29,30)/b27-6-
InChIKeyXEGYVYUSDRXFLO-UYOSMMAWSA-N
XLogP5.51
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 166787246
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
CID 145392223
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
CID 166954399
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166787296
N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575593
N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
CID 166787393
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine (CID 145392368) is 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine is C=CN(C)/C(=C\C)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The InChIKey is XEGYVYUSDRXFLO-UYOSMMAWSA-N. The full InChI is InChI=1S/C28H33N5/c1-6-27(32(5)7-2)23-11-12-24-20-29-28(19-25(24)17-23)30-21(3)22-9-8-10-26(18-22)33-15-13-31(4)14-16-33/h6-12,17-20H,2-3,13-16H2,1,4-5H3,(H,29,30)/b27-6-.
What are the key properties of 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine has a molecular weight of 439.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 145392368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).