[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

C24H26N2O6 — CID 31653459

IUPAC[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1
InChIInChI=1S/C24H26N2O6/c1-15(24(29)25-20-13-18(30-3)9-10-22(20)31-4)32-23(28)14-21-19-8-6-5-7-17(19)11-12-26(21)16(2)27/h5-13,15,21H,14H2,1-4H3,(H,25,29)/t15-,21-/m1/s1
InChIKeyNQHFCASTYNIFBM-QVKFZJNVSA-N
MW438.48 g/mol
LogP3.54
Rot. Bonds7

About [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (PubChem CID 31653459) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
PubChem CID31653459
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1
InChIInChI=1S/C24H26N2O6/c1-15(24(29)25-20-13-18(30-3)9-10-22(20)31-4)32-23(28)14-21-19-8-6-5-7-17(19)11-12-26(21)16(2)27/h5-13,15,21H,14H2,1-4H3,(H,25,29)/t15-,21-/m1/s1
InChIKeyNQHFCASTYNIFBM-QVKFZJNVSA-N
XLogP3.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate (CID 31653459) is [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The InChIKey is NQHFCASTYNIFBM-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15(24(29)25-20-13-18(30-3)9-10-22(20)31-4)32-23(28)14-21-19-8-6-5-7-17(19)11-12-26(21)16(2)27/h5-13,15,21H,14H2,1-4H3,(H,25,29)/t15-,21-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate?
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate has a molecular weight of 438.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 31653459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).