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

C36H39N7O3 — CID 59216480

IUPAC2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6cc(C(C)(C)C#N)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39N7O3/c1-36(2,23-37)26-8-10-29-24(18-26)12-13-43(34(29)45)32-7-5-6-28(30(32)22-44)25-19-31(35(46)41(4)21-25)39-33-11-9-27(20-38-33)42-16-14-40(3)15-17-42/h5-11,18-21,44H,12-17,22H2,1-4H3,(H,38,39)
InChIKeyAGYUPCIZKFOGBV-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.44
Rot. Bonds7

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

2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 59216480) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID59216480
Molecular FormulaC36H39N7O3
Molecular Weight617.75 g/mol
Exact Mass617.31
IUPAC Name2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6cc(C(C)(C)C#N)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39N7O3/c1-36(2,23-37)26-8-10-29-24(18-26)12-13-43(34(29)45)32-7-5-6-28(30(32)22-44)25-19-31(35(46)41(4)21-25)39-33-11-9-27(20-38-33)42-16-14-40(3)15-17-42/h5-11,18-21,44H,12-17,22H2,1-4H3,(H,38,39)
InChIKeyAGYUPCIZKFOGBV-UHFFFAOYSA-N
XLogP4.44
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-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-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (CID 59216480) is 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-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-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6cc(C(C)(C)C#N)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is AGYUPCIZKFOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-36(2,23-37)26-8-10-29-24(18-26)12-13-43(34(29)45)32-7-5-6-28(30(32)22-44)25-19-31(35(46)41(4)21-25)39-33-11-9-27(20-38-33)42-16-14-40(3)15-17-42/h5-11,18-21,44H,12-17,22H2,1-4H3,(H,38,39).
What are the key properties of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 617.75 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 59216480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).