6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C30H30N6O3 — CID 44546935

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCNc1cccc(Nc2cc(-c3cccc(-n4ccc5cc(N(C)C)ccc5c4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C30H30N6O3/c1-31-27-9-6-10-28(33-27)32-25-16-20(17-35(4)30(25)39)22-7-5-8-26(24(22)18-37)36-14-13-19-15-21(34(2)3)11-12-23(19)29(36)38/h5-17,37H,18H2,1-4H3,(H2,31,32,33)
InChIKeyNYNSXOWGRUTDKL-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.09
Rot. Bonds7

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 44546935) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID44546935
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCNc1cccc(Nc2cc(-c3cccc(-n4ccc5cc(N(C)C)ccc5c4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C30H30N6O3/c1-31-27-9-6-10-28(33-27)32-25-16-20(17-35(4)30(25)39)22-7-5-8-26(24(22)18-37)36-14-13-19-15-21(34(2)3)11-12-23(19)29(36)38/h5-17,37H,18H2,1-4H3,(H2,31,32,33)
InChIKeyNYNSXOWGRUTDKL-UHFFFAOYSA-N
XLogP4.09
TPSA104.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 44546935) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is CNc1cccc(Nc2cc(-c3cccc(-n4ccc5cc(N(C)C)ccc5c4=O)c3CO)cn(C)c2=O)n1.
What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is NYNSXOWGRUTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-31-27-9-6-10-28(33-27)32-25-16-20(17-35(4)30(25)39)22-7-5-8-26(24(22)18-37)36-14-13-19-15-21(34(2)3)11-12-23(19)29(36)38/h5-17,37H,18H2,1-4H3,(H2,31,32,33).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 522.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 44546935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).