ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate

C23H35NO7 — CID 13088708

IUPACethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)CCN1CCc2cc(OC)c(OC)c(OC)c2C1C(C)(C)C(=O)OCC
InChIInChI=1S/C23H35NO7/c1-8-30-17(25)11-13-24-12-10-15-14-16(27-5)19(28-6)20(29-7)18(15)21(24)23(3,4)22(26)31-9-2/h14,21H,8-13H2,1-7H3
InChIKeyDJILSIAGZQAGMC-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.15
Rot. Bonds10

About ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate

ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate (PubChem CID 13088708) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate
PubChem CID13088708
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Nameethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)CCN1CCc2cc(OC)c(OC)c(OC)c2C1C(C)(C)C(=O)OCC
InChIInChI=1S/C23H35NO7/c1-8-30-17(25)11-13-24-12-10-15-14-16(27-5)19(28-6)20(29-7)18(15)21(24)23(3,4)22(26)31-9-2/h14,21H,8-13H2,1-7H3
InChIKeyDJILSIAGZQAGMC-UHFFFAOYSA-N
XLogP3.15
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15425086
ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
CID 143381953
ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate
CID 142882125
ethyl 4-[4-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]butanoate
CID 3867156
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 160889405
9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10771431
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606022
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate (CID 13088708) is ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate is CCOC(=O)CCN1CCc2cc(OC)c(OC)c(OC)c2C1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate?
The InChIKey is DJILSIAGZQAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO7/c1-8-30-17(25)11-13-24-12-10-15-14-16(27-5)19(28-6)20(29-7)18(15)21(24)23(3,4)22(26)31-9-2/h14,21H,8-13H2,1-7H3.
What are the key properties of ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate?
ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate has a molecular weight of 437.53 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 13088708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).