N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine

C27H38N4 — CID 166954399

IUPACN-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/C)N(C)C(=C)C)ccc2cn1)C1CCN(CCCC)CC1
InChIInChI=1S/C27H38N4/c1-7-9-14-31-15-12-22(13-16-31)21(5)29-27-18-25-17-23(10-11-24(25)19-28-27)26(8-2)30(6)20(3)4/h8,10-11,17-19,22H,3,5,7,9,12-16H2,1-2,4,6H3,(H,28,29)/b26-8-
InChIKeyYZWDXRWBMUSJHE-KJJARBMXSA-N
MW418.63 g/mol
LogP6.50
Rot. Bonds9

About N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine

N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine (PubChem CID 166954399) has the molecular formula C27H38N4 and a molecular weight of 418.63 g/mol. Its IUPAC name is N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
PubChem CID166954399
Molecular FormulaC27H38N4
Molecular Weight418.63 g/mol
Exact Mass418.31
IUPAC NameN-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/C)N(C)C(=C)C)ccc2cn1)C1CCN(CCCC)CC1
InChIInChI=1S/C27H38N4/c1-7-9-14-31-15-12-22(13-16-31)21(5)29-27-18-25-17-23(10-11-24(25)19-28-27)26(8-2)30(6)20(3)4/h8,10-11,17-19,22H,3,5,7,9,12-16H2,1-2,4,6H3,(H,28,29)/b26-8-
InChIKeyYZWDXRWBMUSJHE-KJJARBMXSA-N
XLogP6.50
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-propylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954348
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166702135
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
6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
CID 166954392
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166955007
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954914
1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702458
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
CID 166954977

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine?
The IUPAC name of 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) is N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine is C=C(Nc1cc2cc(/C(=C/C)N(C)C(=C)C)ccc2cn1)C1CCN(CCCC)CC1.
What is the InChIKey of N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine?
The InChIKey is YZWDXRWBMUSJHE-KJJARBMXSA-N. The full InChI is InChI=1S/C27H38N4/c1-7-9-14-31-15-12-22(13-16-31)21(5)29-27-18-25-17-23(10-11-24(25)19-28-27)26(8-2)30(6)20(3)4/h8,10-11,17-19,22H,3,5,7,9,12-16H2,1-2,4,6H3,(H,28,29)/b26-8-.
What are the key properties of N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine?
N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine has a molecular weight of 418.63 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine is sourced from PubChem (CID 166954399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).