[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline

C22H29NO4S — CID 44519175

IUPAC[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1
InChIInChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1
InChIKeyJBKKXLLXIWMHGV-JAGIHPHKSA-N
MW403.54 g/mol
LogP4.46
Rot. Bonds4

About [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline

[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline (PubChem CID 44519175) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline.

Molecular Properties

Compound Name[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline
PubChem CID44519175
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1
InChIInChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1
InChIKeyJBKKXLLXIWMHGV-JAGIHPHKSA-N
XLogP4.46
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline with MolForge

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Launch Full Analysis

Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline
CID 75037489
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
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
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 3034008
[(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
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 146423125
(1R,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23376395
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline?
The IUPAC name of [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline (CID 44519175) is [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline.
What is the SMILES notation for [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline?
The canonical SMILES for [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1.
What is the InChIKey of [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline?
The InChIKey is JBKKXLLXIWMHGV-JAGIHPHKSA-N. The full InChI is InChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1.
What are the key properties of [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline?
[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline has a molecular weight of 403.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;2-propylquinoline is sourced from PubChem (CID 44519175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).