(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate

C23H29NO6 — CID 7290146

IUPAC(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(O[C@H](C)C(=O)[O-])c(OC)c1)[NH2+]CC2
InChIInChI=1S/C23H29NO6/c1-5-28-20-11-15-9-10-24-22(17(15)13-21(20)29-6-2)16-7-8-18(19(12-16)27-4)30-14(3)23(25)26/h7-8,11-14,22,24H,5-6,9-10H2,1-4H3,(H,25,26)/t14-,22+/m1/s1
InChIKeyIVBZRRPQMYUONV-PEBXRYMYSA-N
MW415.49 g/mol
LogP1.22
Rot. Bonds9

About (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate

(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate (PubChem CID 7290146) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
PubChem CID7290146
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(O[C@H](C)C(=O)[O-])c(OC)c1)[NH2+]CC2
InChIInChI=1S/C23H29NO6/c1-5-28-20-11-15-9-10-24-22(17(15)13-21(20)29-6-2)16-7-8-18(19(12-16)27-4)30-14(3)23(25)26/h7-8,11-14,22,24H,5-6,9-10H2,1-4H3,(H,25,26)/t14-,22+/m1/s1
InChIKeyIVBZRRPQMYUONV-PEBXRYMYSA-N
XLogP1.22
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate with MolForge

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Related Compounds

(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6929299
(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6960946
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
CID 7126638
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate (CID 7290146) is (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate is CCOc1cc2c(cc1OCC)[C@H](c1ccc(O[C@H](C)C(=O)[O-])c(OC)c1)[NH2+]CC2.
What is the InChIKey of (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate?
The InChIKey is IVBZRRPQMYUONV-PEBXRYMYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-28-20-11-15-9-10-24-22(17(15)13-21(20)29-6-2)16-7-8-18(19(12-16)27-4)30-14(3)23(25)26/h7-8,11-14,22,24H,5-6,9-10H2,1-4H3,(H,25,26)/t14-,22+/m1/s1.
What are the key properties of (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate?
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate has a molecular weight of 415.49 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 7290146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).