methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H25NO4 — CID 67812064

IUPACmethyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5nccc6ccccc56)cccc43)ccc21
InChIInChI=1S/C29H25NO4/c1-32-28(31)15-19-17-33-27-16-20(9-10-21(19)27)34-26-12-11-23-24(26)7-4-8-25(23)29-22-6-3-2-5-18(22)13-14-30-29/h2-10,13-14,16,19,26H,11-12,15,17H2,1H3/t19?,26-/m1/s1
InChIKeyJDKAPHQYSGAGFS-COTLDPOVSA-N
MW451.52 g/mol
LogP6.01
Rot. Bonds5

About methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812064) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812064
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5nccc6ccccc56)cccc43)ccc21
InChIInChI=1S/C29H25NO4/c1-32-28(31)15-19-17-33-27-16-20(9-10-21(19)27)34-26-12-11-23-24(26)7-4-8-25(23)29-22-6-3-2-5-18(22)13-14-30-29/h2-10,13-14,16,19,26H,11-12,15,17H2,1H3/t19?,26-/m1/s1
InChIKeyJDKAPHQYSGAGFS-COTLDPOVSA-N
XLogP6.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812064) is methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5nccc6ccccc56)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is JDKAPHQYSGAGFS-COTLDPOVSA-N. The full InChI is InChI=1S/C29H25NO4/c1-32-28(31)15-19-17-33-27-16-20(9-10-21(19)27)34-26-12-11-23-24(26)7-4-8-25(23)29-22-6-3-2-5-18(22)13-14-30-29/h2-10,13-14,16,19,26H,11-12,15,17H2,1H3/t19?,26-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 451.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).