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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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