2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C22H21NO4 — CID 97285133

IUPAC2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCc1ccc2c(C)c(C(=O)N3CCc4ccccc4[C@H]3CC(=O)O)oc2c1
InChIInChI=1S/C22H21NO4/c1-13-7-8-16-14(2)21(27-19(16)11-13)22(26)23-10-9-15-5-3-4-6-17(15)18(23)12-20(24)25/h3-8,11,18H,9-10,12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyVQOQMELIYSXZNT-GOSISDBHSA-N
MW363.41 g/mol
LogP4.26
Rot. Bonds3

About 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 97285133) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID97285133
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCc1ccc2c(C)c(C(=O)N3CCc4ccccc4[C@H]3CC(=O)O)oc2c1
InChIInChI=1S/C22H21NO4/c1-13-7-8-16-14(2)21(27-19(16)11-13)22(26)23-10-9-15-5-3-4-6-17(15)18(23)12-20(24)25/h3-8,11,18H,9-10,12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyVQOQMELIYSXZNT-GOSISDBHSA-N
XLogP4.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 97285133) is 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is Cc1ccc2c(C)c(C(=O)N3CCc4ccccc4[C@H]3CC(=O)O)oc2c1.
What is the InChIKey of 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is VQOQMELIYSXZNT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-7-8-16-14(2)21(27-19(16)11-13)22(26)23-10-9-15-5-3-4-6-17(15)18(23)12-20(24)25/h3-8,11,18H,9-10,12H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 97285133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).