[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H23NO7 — CID 3877621

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C25H23NO7/c1-30-18-9-10-22(31-2)19(13-18)21(27)15-33-25(29)20-12-16-6-3-4-7-17(16)14-26(20)24(28)23-8-5-11-32-23/h3-11,13,20H,12,14-15H2,1-2H3
InChIKeyHLHAFPFSFQCLCG-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.29
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 3877621) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID3877621
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C25H23NO7/c1-30-18-9-10-22(31-2)19(13-18)21(27)15-33-25(29)20-12-16-6-3-4-7-17(16)14-26(20)24(28)23-8-5-11-32-23/h3-11,13,20H,12,14-15H2,1-2H3
InChIKeyHLHAFPFSFQCLCG-UHFFFAOYSA-N
XLogP3.29
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399640
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399602
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937503
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46552086
2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399499
2-(furan-2-carbonyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55394996
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937153

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 3877621) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HLHAFPFSFQCLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-30-18-9-10-22(31-2)19(13-18)21(27)15-33-25(29)20-12-16-6-3-4-7-17(16)14-26(20)24(28)23-8-5-11-32-23/h3-11,13,20H,12,14-15H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 3877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).