(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

C18H21NO4 — CID 162802870

IUPAC(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
SMILESCOc1ccc(C[N@+]2([O-])CCc3cc(OC)c(O)cc3C2)cc1
InChIInChI=1S/C18H21NO4/c1-22-16-5-3-13(4-6-16)11-19(21)8-7-14-10-18(23-2)17(20)9-15(14)12-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGONDMXGMWLUSSK-LJQANCHMSA-N
MW315.37 g/mol
LogP2.98
Rot. Bonds4

About (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol (PubChem CID 162802870) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
PubChem CID162802870
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
SMILESCOc1ccc(C[N@+]2([O-])CCc3cc(OC)c(O)cc3C2)cc1
InChIInChI=1S/C18H21NO4/c1-22-16-5-3-13(4-6-16)11-19(21)8-7-14-10-18(23-2)17(20)9-15(14)12-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGONDMXGMWLUSSK-LJQANCHMSA-N
XLogP2.98
TPSA61.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol?
The IUPAC name of (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol (CID 162802870) is (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol.
What is the SMILES notation for (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol?
The canonical SMILES for (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol is COc1ccc(C[N@+]2([O-])CCc3cc(OC)c(O)cc3C2)cc1.
What is the InChIKey of (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol?
The InChIKey is GONDMXGMWLUSSK-LJQANCHMSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-16-5-3-13(4-6-16)11-19(21)8-7-14-10-18(23-2)17(20)9-15(14)12-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol?
(2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol has a molecular weight of 315.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methoxy-2-[(4-methoxyphenyl)methyl]-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol is sourced from PubChem (CID 162802870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).