6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine

C24H29F3N4S — CID 142562972

IUPAC6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)N3CCC(NCCC(F)(F)F)CC3)cc2c1
InChIInChI=1S/C24H29F3N4S/c1-16(2)32-17(3)19-5-6-20-15-29-23(14-21(20)13-19)30-18(4)31-11-7-22(8-12-31)28-10-9-24(25,26)27/h5-6,13-15,22,28H,1,3-4,7-12H2,2H3,(H,29,30)
InChIKeyZKLQDNNPLHWPSH-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.36
Rot. Bonds9

About 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine

6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine (PubChem CID 142562972) has the molecular formula C24H29F3N4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
PubChem CID142562972
Molecular FormulaC24H29F3N4S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC Name6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)N3CCC(NCCC(F)(F)F)CC3)cc2c1
InChIInChI=1S/C24H29F3N4S/c1-16(2)32-17(3)19-5-6-20-15-29-23(14-21(20)13-19)30-18(4)31-11-7-22(8-12-31)28-10-9-24(25,26)27/h5-6,13-15,22,28H,1,3-4,7-12H2,2H3,(H,29,30)
InChIKeyZKLQDNNPLHWPSH-UHFFFAOYSA-N
XLogP6.36
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 142563090
ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
CID 142575245
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
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
(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580217
(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
CID 160910766
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
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931

Frequently Asked Questions

What is the IUPAC name of 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine (CID 142562972) is 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine is C=C(C)SC(=C)c1ccc2cnc(NC(=C)N3CCC(NCCC(F)(F)F)CC3)cc2c1.
What is the InChIKey of 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine?
The InChIKey is ZKLQDNNPLHWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4S/c1-16(2)32-17(3)19-5-6-20-15-29-23(14-21(20)13-19)30-18(4)31-11-7-22(8-12-31)28-10-9-24(25,26)27/h5-6,13-15,22,28H,1,3-4,7-12H2,2H3,(H,29,30).
What are the key properties of 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine?
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 462.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 142562972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).