[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate

C24H23NO9 — CID 2358594

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H23NO9/c1-14(26)32-20-10-19(11-21(33-15(2)27)23(20)34-16(3)28)24(30)31-13-22(29)25-9-8-17-6-4-5-7-18(17)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyHRVCMHXCPVEEHU-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.20
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate (PubChem CID 2358594) has the molecular formula C24H23NO9 and a molecular weight of 469.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
PubChem CID2358594
Molecular FormulaC24H23NO9
Molecular Weight469.45 g/mol
Exact Mass469.14
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H23NO9/c1-14(26)32-20-10-19(11-21(33-15(2)27)23(20)34-16(3)28)24(30)31-13-22(29)25-9-8-17-6-4-5-7-18(17)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyHRVCMHXCPVEEHU-UHFFFAOYSA-N
XLogP2.20
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate with MolForge

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Related Compounds

Trimebutine
CID 5573
N,N'-Bis(3,4,5-trimethoxylbenzoyl)-2-piperizinylmethyl 2,2-dimethylpropanoate
CID 131088
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Butanoic acid, 2-ethyl-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075901
Hexanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075902
2-Piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, acetate (ester)
CID 3075903
Butanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075911
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-phenoxy-benzyl ester
CID 21027758
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 21258256
Decanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075897
Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate (CID 2358594) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate is CC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The InChIKey is HRVCMHXCPVEEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO9/c1-14(26)32-20-10-19(11-21(33-15(2)27)23(20)34-16(3)28)24(30)31-13-22(29)25-9-8-17-6-4-5-7-18(17)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate has a molecular weight of 469.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate is sourced from PubChem (CID 2358594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).