ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C22H26N2O2 — CID 10948104

IUPACethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2ccccc2[C@@H]1[C@@H]1NCCc2ccccc21
InChIInChI=1S/C22H26N2O2/c1-2-26-20(25)15-24-14-12-17-8-4-6-10-19(17)22(24)21-18-9-5-3-7-16(18)11-13-23-21/h3-10,21-23H,2,11-15H2,1H3/t21-,22-/m1/s1
InChIKeyCYEIRZFQHADVGP-FGZHOGPDSA-N
MW350.46 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 10948104) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID10948104
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nameethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2ccccc2[C@@H]1[C@@H]1NCCc2ccccc21
InChIInChI=1S/C22H26N2O2/c1-2-26-20(25)15-24-14-12-17-8-4-6-10-19(17)22(24)21-18-9-5-3-7-16(18)11-13-23-21/h3-10,21-23H,2,11-15H2,1H3/t21-,22-/m1/s1
InChIKeyCYEIRZFQHADVGP-FGZHOGPDSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Related Compounds

1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92857055
ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
CID 64575997
ethyl 2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylacetate
CID 121350888
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134337092
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)acetate
CID 15190358
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 10948104) is ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2ccccc2[C@@H]1[C@@H]1NCCc2ccccc21.
What is the InChIKey of ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is CYEIRZFQHADVGP-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-26-20(25)15-24-14-12-17-8-4-6-10-19(17)22(24)21-18-9-5-3-7-16(18)11-13-23-21/h3-10,21-23H,2,11-15H2,1H3/t21-,22-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 350.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 10948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).