N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide

C24H30FN3OS — CID 166954977

IUPACN-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
SMILESC=CS/C(=C\C)c1ccc2cnc(NC(=O)C3CCN(CC(C)(C)F)CC3)cc2c1
InChIInChI=1S/C24H30FN3OS/c1-5-21(30-6-2)18-7-8-19-15-26-22(14-20(19)13-18)27-23(29)17-9-11-28(12-10-17)16-24(3,4)25/h5-8,13-15,17H,2,9-12,16H2,1,3-4H3,(H,26,27,29)/b21-5-
InChIKeyREHLBOSSOZBSJV-SQFVCTCFSA-N
MW427.59 g/mol
LogP5.87
Rot. Bonds7

About N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide

N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide (PubChem CID 166954977) has the molecular formula C24H30FN3OS and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
PubChem CID166954977
Molecular FormulaC24H30FN3OS
Molecular Weight427.59 g/mol
Exact Mass427.21
IUPAC NameN-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
SMILESC=CS/C(=C\C)c1ccc2cnc(NC(=O)C3CCN(CC(C)(C)F)CC3)cc2c1
InChIInChI=1S/C24H30FN3OS/c1-5-21(30-6-2)18-7-8-19-15-26-22(14-20(19)13-18)27-23(29)17-9-11-28(12-10-17)16-24(3,4)25/h5-8,13-15,17H,2,9-12,16H2,1,3-4H3,(H,26,27,29)/b21-5-
InChIKeyREHLBOSSOZBSJV-SQFVCTCFSA-N
XLogP5.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide with MolForge

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Related Compounds

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
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(3-methyloxetan-3-yl)methyl]piperidine-4-carboxamide
CID 166702478
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
CID 146233117
N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166702094
1-(2-amino-2-methylpropyl)-N-(5-bromo-2-pyridinyl)piperidine-4-carboxamide
CID 120847825
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
(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980630
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide (CID 166954977) is N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide is C=CS/C(=C\C)c1ccc2cnc(NC(=O)C3CCN(CC(C)(C)F)CC3)cc2c1.
What is the InChIKey of N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is REHLBOSSOZBSJV-SQFVCTCFSA-N. The full InChI is InChI=1S/C24H30FN3OS/c1-5-21(30-6-2)18-7-8-19-15-26-22(14-20(19)13-18)27-23(29)17-9-11-28(12-10-17)16-24(3,4)25/h5-8,13-15,17H,2,9-12,16H2,1,3-4H3,(H,26,27,29)/b21-5-.
What are the key properties of N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide?
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 166954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).