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

C25H34N4S — CID 138580098

IUPACN-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine
SMILESC=C(C)S/C(=C\C(C)C)c1ccc2cnc(NC(=C)N3CCN(C)C(C)C3)cc2c1
InChIInChI=1S/C25H34N4S/c1-17(2)12-24(30-18(3)4)21-8-9-22-15-26-25(14-23(22)13-21)27-20(6)29-11-10-28(7)19(5)16-29/h8-9,12-15,17,19H,3,6,10-11,16H2,1-2,4-5,7H3,(H,26,27)/b24-12-
InChIKeyBGSXDQYXFKXWEJ-MSXFZWOLSA-N
MW422.64 g/mol
LogP6.02
Rot. Bonds7

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

N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine (PubChem CID 138580098) has the molecular formula C25H34N4S and a molecular weight of 422.64 g/mol. Its IUPAC name is N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine
PubChem CID138580098
Molecular FormulaC25H34N4S
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC NameN-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine
SMILESC=C(C)S/C(=C\C(C)C)c1ccc2cnc(NC(=C)N3CCN(C)C(C)C3)cc2c1
InChIInChI=1S/C25H34N4S/c1-17(2)12-24(30-18(3)4)21-8-9-22-15-26-25(14-23(22)13-21)27-20(6)29-11-10-28(7)19(5)16-29/h8-9,12-15,17,19H,3,6,10-11,16H2,1-2,4-5,7H3,(H,26,27)/b24-12-
InChIKeyBGSXDQYXFKXWEJ-MSXFZWOLSA-N
XLogP6.02
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine?
The IUPAC name of N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine (CID 138580098) is N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine?
The canonical SMILES for N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine is C=C(C)S/C(=C\C(C)C)c1ccc2cnc(NC(=C)N3CCN(C)C(C)C3)cc2c1.
What is the InChIKey of N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine?
The InChIKey is BGSXDQYXFKXWEJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C25H34N4S/c1-17(2)12-24(30-18(3)4)21-8-9-22-15-26-25(14-23(22)13-21)27-20(6)29-11-10-28(7)19(5)16-29/h8-9,12-15,17,19H,3,6,10-11,16H2,1-2,4-5,7H3,(H,26,27)/b24-12-.
What are the key properties of N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine?
N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine has a molecular weight of 422.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine is sourced from PubChem (CID 138580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).