3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide

C24H32INO6 — CID 173079607

IUPAC3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
SMILESCOc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3C[C@@H](CCC(=O)O)N2C)cc1OC.I
InChIInChI=1S/C24H31NO6.HI/c1-25-17(7-9-24(26)27)12-16-13-22(30-4)23(31-5)14-18(16)19(25)10-15-6-8-20(28-2)21(11-15)29-3;/h6,8,11,13-14,17,19H,7,9-10,12H2,1-5H3,(H,26,27);1H/t17-,19-;/m1./s1
InChIKeyXCJNUZORYZQDPJ-POCMBTLOSA-N
MW557.43 g/mol
LogP4.34
Rot. Bonds9

About 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide

3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide (PubChem CID 173079607) has the molecular formula C24H32INO6 and a molecular weight of 557.43 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide.

Molecular Properties

Compound Name3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
PubChem CID173079607
Molecular FormulaC24H32INO6
Molecular Weight557.43 g/mol
Exact Mass557.13
IUPAC Name3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
SMILESCOc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3C[C@@H](CCC(=O)O)N2C)cc1OC.I
InChIInChI=1S/C24H31NO6.HI/c1-25-17(7-9-24(26)27)12-16-13-22(30-4)23(31-5)14-18(16)19(25)10-15-6-8-20(28-2)21(11-15)29-3;/h6,8,11,13-14,17,19H,7,9-10,12H2,1-5H3,(H,26,27);1H/t17-,19-;/m1./s1
InChIKeyXCJNUZORYZQDPJ-POCMBTLOSA-N
XLogP4.34
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide?
The IUPAC name of 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide (CID 173079607) is 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide.
What is the SMILES notation for 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide?
The canonical SMILES for 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3C[C@@H](CCC(=O)O)N2C)cc1OC.I.
What is the InChIKey of 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide?
The InChIKey is XCJNUZORYZQDPJ-POCMBTLOSA-N. The full InChI is InChI=1S/C24H31NO6.HI/c1-25-17(7-9-24(26)27)12-16-13-22(30-4)23(31-5)14-18(16)19(25)10-15-6-8-20(28-2)21(11-15)29-3;/h6,8,11,13-14,17,19H,7,9-10,12H2,1-5H3,(H,26,27);1H/t17-,19-;/m1./s1.
What are the key properties of 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide?
3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide has a molecular weight of 557.43 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide is sourced from PubChem (CID 173079607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).