methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H22N2O4 — CID 83956467

IUPACmethyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNCc1cc(OC)c2c(c1OC)CCN(C(=O)OC)C2
InChIInChI=1S/C15H22N2O4/c1-16-8-10-7-13(19-2)12-9-17(15(18)21-4)6-5-11(12)14(10)20-3/h7,16H,5-6,8-9H2,1-4H3
InChIKeyCEJHEAMAULLABG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.55
Rot. Bonds4

About methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83956467) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83956467
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNCc1cc(OC)c2c(c1OC)CCN(C(=O)OC)C2
InChIInChI=1S/C15H22N2O4/c1-16-8-10-7-13(19-2)12-9-17(15(18)21-4)6-5-11(12)14(10)20-3/h7,16H,5-6,8-9H2,1-4H3
InChIKeyCEJHEAMAULLABG-UHFFFAOYSA-N
XLogP1.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83956467) is methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNCc1cc(OC)c2c(c1OC)CCN(C(=O)OC)C2.
What is the InChIKey of methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CEJHEAMAULLABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-8-10-7-13(19-2)12-9-17(15(18)21-4)6-5-11(12)14(10)20-3/h7,16H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83956467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).