[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine

C28H36N2O5S — CID 3246666

IUPAC[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CN1[C@@H](c2ccccc2)C/C(=N/O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O.C10H16O4S/c1-20-17(14-8-4-2-5-9-14)12-16(19-21)13-18(20)15-10-6-3-7-11-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,17-18,21H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/b19-16-;/t17-,18+;7-,10-/m11/s1
InChIKeyIULVGBAEZJLGBY-IBEOQYEPSA-N
MW512.67 g/mol
LogP5.29
Rot. Bonds4

About [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine (PubChem CID 3246666) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
PubChem CID3246666
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CN1[C@@H](c2ccccc2)C/C(=N/O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O.C10H16O4S/c1-20-17(14-8-4-2-5-9-14)12-16(19-21)13-18(20)15-10-6-3-7-11-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,17-18,21H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/b19-16-;/t17-,18+;7-,10-/m11/s1
InChIKeyIULVGBAEZJLGBY-IBEOQYEPSA-N
XLogP5.29
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine (CID 3246666) is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CN1[C@@H](c2ccccc2)C/C(=N/O)C[C@H]1c1ccccc1.
What is the InChIKey of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is IULVGBAEZJLGBY-IBEOQYEPSA-N. The full InChI is InChI=1S/C18H20N2O.C10H16O4S/c1-20-17(14-8-4-2-5-9-14)12-16(19-21)13-18(20)15-10-6-3-7-11-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,17-18,21H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/b19-16-;/t17-,18+;7-,10-/m11/s1.
What are the key properties of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 512.67 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 3246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).