methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C22H27N3O3 — CID 162113473

IUPACmethyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(C)c(CO)c1)c1ccn2c(C)nnc2c1C
InChIInChI=1S/C22H27N3O3/c1-13-7-8-16(11-17(13)12-26)19(22(4,5)21(27)28-6)18-9-10-25-15(3)23-24-20(25)14(18)2/h7-11,19,26H,12H2,1-6H3/t19-/m0/s1
InChIKeyZGLNPACYJGMJHL-IBGZPJMESA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds5

About methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 162113473) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID162113473
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(C)c(CO)c1)c1ccn2c(C)nnc2c1C
InChIInChI=1S/C22H27N3O3/c1-13-7-8-16(11-17(13)12-26)19(22(4,5)21(27)28-6)18-9-10-25-15(3)23-24-20(25)14(18)2/h7-11,19,26H,12H2,1-6H3/t19-/m0/s1
InChIKeyZGLNPACYJGMJHL-IBGZPJMESA-N
XLogP3.48
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 162113473) is methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1ccc(C)c(CO)c1)c1ccn2c(C)nnc2c1C.
What is the InChIKey of methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is ZGLNPACYJGMJHL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13-7-8-16(11-17(13)12-26)19(22(4,5)21(27)28-6)18-9-10-25-15(3)23-24-20(25)14(18)2/h7-11,19,26H,12H2,1-6H3/t19-/m0/s1.
What are the key properties of methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 381.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 162113473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).