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

C25H31N7O — CID 166627131

IUPAC2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
SMILESCC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N4CCCC4)cc3C2=O)n1
InChIInChI=1S/C25H31N7O/c1-4-17(2)32-16-27-29-24(32)22-8-7-9-23(28-22)31-15-21-18(14-26-3)12-19(13-20(21)25(31)33)30-10-5-6-11-30/h7-9,12-13,16-17,26H,4-6,10-11,14-15H2,1-3H3/t17-/m0/s1
InChIKeyGSYFMYSFTITYLN-KRWDZBQOSA-N
MW445.57 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 166627131) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
PubChem CID166627131
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
SMILESCC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N4CCCC4)cc3C2=O)n1
InChIInChI=1S/C25H31N7O/c1-4-17(2)32-16-27-29-24(32)22-8-7-9-23(28-22)31-15-21-18(14-26-3)12-19(13-20(21)25(31)33)30-10-5-6-11-30/h7-9,12-13,16-17,26H,4-6,10-11,14-15H2,1-3H3/t17-/m0/s1
InChIKeyGSYFMYSFTITYLN-KRWDZBQOSA-N
XLogP3.79
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N4CCCC4)cc3C2=O)n1.
What is the InChIKey of 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?
The InChIKey is GSYFMYSFTITYLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N7O/c1-4-17(2)32-16-27-29-24(32)22-8-7-9-23(28-22)31-15-21-18(14-26-3)12-19(13-20(21)25(31)33)30-10-5-6-11-30/h7-9,12-13,16-17,26H,4-6,10-11,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.57 g/mol, XLogP of 3.79, 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]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 166627131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).