3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C17H26N2O5 — CID 21198505

IUPAC3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(COCC#N)CCC2CN1C(=O)OC
InChIInChI=1S/C17H26N2O5/c1-3-24-16(20)15-9-14-8-12(11-23-7-6-18)4-5-13(14)10-19(15)17(21)22-2/h12-15H,3-5,7-11H2,1-2H3
InChIKeySPQHQEBEWHZKMT-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.96
Rot. Bonds5

About 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 21198505) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID21198505
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(COCC#N)CCC2CN1C(=O)OC
InChIInChI=1S/C17H26N2O5/c1-3-24-16(20)15-9-14-8-12(11-23-7-6-18)4-5-13(14)10-19(15)17(21)22-2/h12-15H,3-5,7-11H2,1-2H3
InChIKeySPQHQEBEWHZKMT-UHFFFAOYSA-N
XLogP1.96
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 11779497
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
3-O-ethyl 2-O-methyl 6-(1-cyanoprop-1-en-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 57242391
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 67809008
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 20594304
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10714989
3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 54355249
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10691133
3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10648404
3-O-ethyl 2-O-methyl (3S,4aS,6S,8aR)-6-(2H-tetrazol-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10713997

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 21198505) is 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2CC(COCC#N)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is SPQHQEBEWHZKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-3-24-16(20)15-9-14-8-12(11-23-7-6-18)4-5-13(14)10-19(15)17(21)22-2/h12-15H,3-5,7-11H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 21198505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).