2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one

C23H29N7O — CID 157038858

IUPAC2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
SMILESCC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N(C)C)cc3C2=O)n1
InChIInChI=1S/C23H29N7O/c1-6-15(2)30-14-25-27-22(30)20-8-7-9-21(26-20)29-13-19-16(12-24-3)10-17(28(4)5)11-18(19)23(29)31/h7-11,14-15,24H,6,12-13H2,1-5H3/t15-/m0/s1
InChIKeyMALYJVFAHYCCAV-HNNXBMFYSA-N
MW419.53 g/mol
LogP3.26
Rot. Bonds7

About 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one

2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one (PubChem CID 157038858) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
PubChem CID157038858
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
SMILESCC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N(C)C)cc3C2=O)n1
InChIInChI=1S/C23H29N7O/c1-6-15(2)30-14-25-27-22(30)20-8-7-9-21(26-20)29-13-19-16(12-24-3)10-17(28(4)5)11-18(19)23(29)31/h7-11,14-15,24H,6,12-13H2,1-5H3/t15-/m0/s1
InChIKeyMALYJVFAHYCCAV-HNNXBMFYSA-N
XLogP3.26
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

Discontinued See A191400
CID 71450146
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
6-(dimethylamino)-4-((methylamino)methyl)-2-(6-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1H,2H,3H-pyrrolo(3,4-c)pyridin-1-one
CID 146572046
6-[methyl(propan-2-yl)amino]-2-[6-(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-4-[(methylamino)methyl]-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one
CID 146572180
(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275856
US11142525, Example 46
CID 146572044
US11142525, Example 107
CID 146611033
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
CID 168007913
3-[4-[5-Methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 164609050
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-methylbenzamide
CID 7217775

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one (CID 157038858) is 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one is CC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N(C)C)cc3C2=O)n1.
What is the InChIKey of 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one?
The InChIKey is MALYJVFAHYCCAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-6-15(2)30-14-25-27-22(30)20-8-7-9-21(26-20)29-13-19-16(12-24-3)10-17(28(4)5)11-18(19)23(29)31/h7-11,14-15,24H,6,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one?
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one has a molecular weight of 419.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one is sourced from PubChem (CID 157038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).