N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine

C26H30N4S — CID 142563105

IUPACN-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine
SMILESC=C(C)S/C(=C/C)c1ccc2cnc(NC(=C)N3CCN4C=CCC(C)=C4C3)cc2c1
InChIInChI=1S/C26H30N4S/c1-6-25(31-18(2)3)21-9-10-22-16-27-26(15-23(22)14-21)28-20(5)30-13-12-29-11-7-8-19(4)24(29)17-30/h6-7,9-11,14-16H,2,5,8,12-13,17H2,1,3-4H3,(H,27,28)/b25-6+
InChIKeyTZHUXCFHNLUMIW-KXEZBXAJSA-N
MW430.62 g/mol
LogP6.55
Rot. Bonds6

About N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine

N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine (PubChem CID 142563105) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine
PubChem CID142563105
Molecular FormulaC26H30N4S
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC NameN-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine
SMILESC=C(C)S/C(=C/C)c1ccc2cnc(NC(=C)N3CCN4C=CCC(C)=C4C3)cc2c1
InChIInChI=1S/C26H30N4S/c1-6-25(31-18(2)3)21-9-10-22-16-27-26(15-23(22)14-21)28-20(5)30-13-12-29-11-7-8-19(4)24(29)17-30/h6-7,9-11,14-16H,2,5,8,12-13,17H2,1,3-4H3,(H,27,28)/b25-6+
InChIKeyTZHUXCFHNLUMIW-KXEZBXAJSA-N
XLogP6.55
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine with MolForge

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Related Compounds

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
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
6-[(E)-1-[(E)-1-chloroprop-1-enyl]sulfanylprop-1-enyl]-N-methylisoquinolin-3-amine
CID 145392518
6-[(Z)-1-(1-aminoethenylsulfanyl)prop-1-enyl]-N-methylisoquinolin-3-amine;1-ethenyl-4-fluorobenzene
CID 145392489
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
CID 166954977
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 142563090
molecular hydrogen;N-[2-[(Z)-1-prop-1-en-2-ylsulfanylprop-1-enyl]-1,6-naphthyridin-7-yl]pyridine-4-carboxamide
CID 142583577
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
6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine
CID 142575147
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
CID 142575245

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine?
The IUPAC name of N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine (CID 142563105) is N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine?
The canonical SMILES for N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine is C=C(C)S/C(=C/C)c1ccc2cnc(NC(=C)N3CCN4C=CCC(C)=C4C3)cc2c1.
What is the InChIKey of N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine?
The InChIKey is TZHUXCFHNLUMIW-KXEZBXAJSA-N. The full InChI is InChI=1S/C26H30N4S/c1-6-25(31-18(2)3)21-9-10-22-16-27-26(15-23(22)14-21)28-20(5)30-13-12-29-11-7-8-19(4)24(29)17-30/h6-7,9-11,14-16H,2,5,8,12-13,17H2,1,3-4H3,(H,27,28)/b25-6+.
What are the key properties of N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine?
N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine has a molecular weight of 430.62 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine is sourced from PubChem (CID 142563105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).