2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

C36H39FN7O3+ — CID 117072226

IUPAC2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O
InChIInChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)/p+1
InChIKeyAGMLIXLHTZGRPZ-UHFFFAOYSA-O
MW636.75 g/mol
LogP3.16
Rot. Bonds7

About 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 117072226) has the molecular formula C36H39FN7O3+ and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID117072226
Molecular FormulaC36H39FN7O3+
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O
InChIInChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)/p+1
InChIKeyAGMLIXLHTZGRPZ-UHFFFAOYSA-O
XLogP3.16
TPSA118.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (CID 117072226) is 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O.
What is the InChIKey of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is AGMLIXLHTZGRPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)/p+1.
What are the key properties of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 636.75 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 117072226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).