methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

C25H27N3O4 — CID 26356547

IUPACmethyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C25H27N3O4/c1-16-12-18-14-19(15-26-23(29)9-11-28-10-8-17(2)27-28)32-24(18)22(13-16)20-6-4-5-7-21(20)25(30)31-3/h4-8,10,12-13,19H,9,11,14-15H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyGRVJRLBSCQEQAJ-LJQANCHMSA-N
MW433.51 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (PubChem CID 26356547) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
PubChem CID26356547
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namemethyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C25H27N3O4/c1-16-12-18-14-19(15-26-23(29)9-11-28-10-8-17(2)27-28)32-24(18)22(13-16)20-6-4-5-7-21(20)25(30)31-3/h4-8,10,12-13,19H,9,11,14-15H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyGRVJRLBSCQEQAJ-LJQANCHMSA-N
XLogP3.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42372038
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3-methylpyrazol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45187464
N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 26344427
N-[[(2R)-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 42341452
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45186146
N-[[(2S)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42484035
4-methyl-N-[(5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentanamide
CID 45230098
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 72875290
3-methoxy-N-[[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 126462370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The IUPAC name of methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (CID 26356547) is methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.
What is the SMILES notation for methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The canonical SMILES for methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)CCn1ccc(C)n1)C2.
What is the InChIKey of methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The InChIKey is GRVJRLBSCQEQAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-12-18-14-19(15-26-23(29)9-11-28-10-8-17(2)27-28)32-24(18)22(13-16)20-6-4-5-7-21(20)25(30)31-3/h4-8,10,12-13,19H,9,11,14-15H2,1-3H3,(H,26,29)/t19-/m1/s1.
What are the key properties of methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate has a molecular weight of 433.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is sourced from PubChem (CID 26356547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).