6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C21H27N2O6- — CID 22344459

IUPAC6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1ccccc1NC1CCC2CN(C(=O)OC)C(C(=O)[O-])CC2C1
InChIInChI=1S/C21H28N2O6/c1-3-29-20(26)16-6-4-5-7-17(16)22-15-9-8-13-12-23(21(27)28-2)18(19(24)25)11-14(13)10-15/h4-7,13-15,18,22H,3,8-12H2,1-2H3,(H,24,25)/p-1
InChIKeyAAJOFDQAFZPFNY-UHFFFAOYSA-M
MW403.46 g/mol
LogP1.65
Rot. Bonds5

About 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 22344459) has the molecular formula C21H27N2O6- and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID22344459
Molecular FormulaC21H27N2O6-
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1ccccc1NC1CCC2CN(C(=O)OC)C(C(=O)[O-])CC2C1
InChIInChI=1S/C21H28N2O6/c1-3-29-20(26)16-6-4-5-7-17(16)22-15-9-8-13-12-23(21(27)28-2)18(19(24)25)11-14(13)10-15/h4-7,13-15,18,22H,3,8-12H2,1-2H3,(H,24,25)/p-1
InChIKeyAAJOFDQAFZPFNY-UHFFFAOYSA-M
XLogP1.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 63423536
ethyl 2-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561022
6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22344476
ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43774654
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
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
ethyl 2-[(2,5-dimethylcyclohexyl)amino]benzoate
CID 64761186
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate
CID 134209965
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 22344459) is 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCOC(=O)c1ccccc1NC1CCC2CN(C(=O)OC)C(C(=O)[O-])CC2C1.
What is the InChIKey of 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is AAJOFDQAFZPFNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N2O6/c1-3-29-20(26)16-6-4-5-7-17(16)22-15-9-8-13-12-23(21(27)28-2)18(19(24)25)11-14(13)10-15/h4-7,13-15,18,22H,3,8-12H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 22344459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).