(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C32H42N2O8S — CID 159048888

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOC(=O)C1Cc2ccccc2CN1.O=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H15NO2.C10H11NO2.C10H16O4S/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-6,11,13H,2,7-8H2,1H3;1-4,9,11H,5-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJWZWVUJWPUBIRL-UHFFFAOYSA-N
MW614.76 g/mol
LogP3.32
Rot. Bonds5

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 159048888) has the molecular formula C32H42N2O8S and a molecular weight of 614.76 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID159048888
Molecular FormulaC32H42N2O8S
Molecular Weight614.76 g/mol
Exact Mass614.27
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOC(=O)C1Cc2ccccc2CN1.O=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H15NO2.C10H11NO2.C10H16O4S/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-6,11,13H,2,7-8H2,1H3;1-4,9,11H,5-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJWZWVUJWPUBIRL-UHFFFAOYSA-N
XLogP3.32
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.76
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 159048888) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOC(=O)C1Cc2ccccc2CN1.O=C(O)C1Cc2ccccc2CN1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is JWZWVUJWPUBIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C10H11NO2.C10H16O4S/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-6,11,13H,2,7-8H2,1H3;1-4,9,11H,5-6H2,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 614.76 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 159048888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).