methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate

C17H24NO2+ — CID 7437872

IUPACmethyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@]1(C)[NH2+]C2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H23NO2/c1-16(15(19)20-2)14-9-5-4-8-13(14)12-17(18-16)10-6-3-7-11-17/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYZEVDQWQFBFKNX-MRXNPFEDSA-O
MW274.38 g/mol
LogP1.90
Rot. Bonds1

About methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate

methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate (PubChem CID 7437872) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate
PubChem CID7437872
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Namemethyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@]1(C)[NH2+]C2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H23NO2/c1-16(15(19)20-2)14-9-5-4-8-13(14)12-17(18-16)10-6-3-7-11-17/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYZEVDQWQFBFKNX-MRXNPFEDSA-O
XLogP1.90
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate?
The IUPAC name of methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate (CID 7437872) is methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate is COC(=O)[C@]1(C)[NH2+]C2(CCCCC2)Cc2ccccc21.
What is the InChIKey of methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate?
The InChIKey is YZEVDQWQFBFKNX-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H23NO2/c1-16(15(19)20-2)14-9-5-4-8-13(14)12-17(18-16)10-6-3-7-11-17/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate?
methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-methylspiro[2,4-dihydroisoquinolin-2-ium-3,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 7437872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).