1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one

C15H20N2O4 — CID 54406076

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one
SMILESCC1(C)Oc2cc[n+]([O-])cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C15H20N2O4/c1-15(2)14(19)13(17-7-4-3-5-12(17)18)10-9-16(20)8-6-11(10)21-15/h6,8-9,13-14,19H,3-5,7H2,1-2H3/t13-,14+/m0/s1
InChIKeyVQTOJMXDTLQYRG-UONOGXRCSA-N
MW292.33 g/mol
LogP0.91
Rot. Bonds1

About 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one (PubChem CID 54406076) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one
PubChem CID54406076
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one
SMILESCC1(C)Oc2cc[n+]([O-])cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C15H20N2O4/c1-15(2)14(19)13(17-7-4-3-5-12(17)18)10-9-16(20)8-6-11(10)21-15/h6,8-9,13-14,19H,3-5,7H2,1-2H3/t13-,14+/m0/s1
InChIKeyVQTOJMXDTLQYRG-UONOGXRCSA-N
XLogP0.91
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18656734
1-[(3R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 59981717
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67820275
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
CID 54568412
1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 18656738
1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905331
N-[[(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-6-yl]methyl]acetamide
CID 67876043
1-[3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67783510

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one (CID 54406076) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one is CC1(C)Oc2cc[n+]([O-])cc2[C@H](N2CCCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one?
The InChIKey is VQTOJMXDTLQYRG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2)14(19)13(17-7-4-3-5-12(17)18)10-9-16(20)8-6-11(10)21-15/h6,8-9,13-14,19H,3-5,7H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one has a molecular weight of 292.33 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one is sourced from PubChem (CID 54406076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).