[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C24H25NO5 — CID 7960990

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)oc2ccccc12
InChIInChI=1S/C24H25NO5/c1-3-28-15-20-19-10-6-7-11-21(19)30-22(20)24(27)29-16(2)23(26)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,16H,3,12-15H2,1-2H3/t16-/m1/s1
InChIKeyUYNYZTMTWVCQJW-MRXNPFEDSA-N
MW407.47 g/mol
LogP4.10
Rot. Bonds6

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7960990) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7960990
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)oc2ccccc12
InChIInChI=1S/C24H25NO5/c1-3-28-15-20-19-10-6-7-11-21(19)30-22(20)24(27)29-16(2)23(26)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,16H,3,12-15H2,1-2H3/t16-/m1/s1
InChIKeyUYNYZTMTWVCQJW-MRXNPFEDSA-N
XLogP4.10
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7480870
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 7716856
2-O-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278418
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8526834
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520011

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 7960990) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)oc2ccccc12.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is UYNYZTMTWVCQJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25NO5/c1-3-28-15-20-19-10-6-7-11-21(19)30-22(20)24(27)29-16(2)23(26)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,16H,3,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7960990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).