ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H22N2O6 — CID 10596295

IUPACethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O6/c1-4-28-20(23)21-10-9-13-5-7-15(22(24)25)12-16(13)19(21)14-6-8-17(26-2)18(11-14)27-3/h5-8,11-12,19H,4,9-10H2,1-3H3
InChIKeyOAHSEQSHIWZFOI-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.72
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10596295) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10596295
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O6/c1-4-28-20(23)21-10-9-13-5-7-15(22(24)25)12-16(13)19(21)14-6-8-17(26-2)18(11-14)27-3/h5-8,11-12,19H,4,9-10H2,1-3H3
InChIKeyOAHSEQSHIWZFOI-UHFFFAOYSA-N
XLogP3.72
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202678
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202725
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 1043024
(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331288

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10596295) is ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OAHSEQSHIWZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-28-20(23)21-10-9-13-5-7-15(22(24)25)12-16(13)19(21)14-6-8-17(26-2)18(11-14)27-3/h5-8,11-12,19H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).