(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

C11H13NO2 — CID 130607773

IUPAC(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESC[C@@H]1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMMBFGOXCLVMIMZ-ZETCQYMHSA-N
MW191.23 g/mol
LogP1.59
Rot. Bonds1

About (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (PubChem CID 130607773) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
PubChem CID130607773
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESC[C@@H]1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMMBFGOXCLVMIMZ-ZETCQYMHSA-N
XLogP1.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 83963307
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285
1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 69040777
(1R)-6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 96980969
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770
(1R)-1-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
CID 130741278
(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 172701056
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
3-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)prop-2-yn-1-ol
CID 164531538
5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane
CID 159655491
2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methylamino]ethanol
CID 83956538

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The IUPAC name of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (CID 130607773) is (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The canonical SMILES for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is C[C@@H]1NCCc2cc(C(=O)O)ccc21.
What is the InChIKey of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The InChIKey is MMBFGOXCLVMIMZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-10-3-2-9(11(13)14)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 130607773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).