3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C26H39NO6S — CID 87937689

IUPAC3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCC1=NC(c2ccccc2)C(OC)(OC)CC1
InChIInChI=1S/C16H23NO2.C10H16O4S/c1-4-8-14-11-12-16(18-2,19-3)15(17-14)13-9-6-5-7-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-7,9-10,15H,4,8,11-12H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyQHRUOKGEUFJBMX-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.02
Rot. Bonds7

About 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 87937689) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID87937689
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCC1=NC(c2ccccc2)C(OC)(OC)CC1
InChIInChI=1S/C16H23NO2.C10H16O4S/c1-4-8-14-11-12-16(18-2,19-3)15(17-14)13-9-6-5-7-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-7,9-10,15H,4,8,11-12H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyQHRUOKGEUFJBMX-UHFFFAOYSA-N
XLogP5.02
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 87937689) is 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCC1=NC(c2ccccc2)C(OC)(OC)CC1.
What is the InChIKey of 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is QHRUOKGEUFJBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C10H16O4S/c1-4-8-14-11-12-16(18-2,19-3)15(17-14)13-9-6-5-7-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-7,9-10,15H,4,8,11-12H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 493.67 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-phenyl-6-propyl-4,5-dihydro-2H-pyridine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 87937689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).