(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate

C12H15NO4 — CID 6999659

IUPAC(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
SMILESCOc1cc2c(cc1O)CC[NH2+][C@@]2(C)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyCJEFWISJWQNPSZ-GFCCVEGCSA-N
MW237.25 g/mol
LogP-1.51
Rot. Bonds2

About (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate

(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate (PubChem CID 6999659) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Name(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
PubChem CID6999659
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
SMILESCOc1cc2c(cc1O)CC[NH2+][C@@]2(C)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyCJEFWISJWQNPSZ-GFCCVEGCSA-N
XLogP-1.51
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The IUPAC name of (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate (CID 6999659) is (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The canonical SMILES for (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate is COc1cc2c(cc1O)CC[NH2+][C@@]2(C)C(=O)[O-].
What is the InChIKey of (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The InChIKey is CJEFWISJWQNPSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of -1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 6999659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).