(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

C22H28N2O4S — CID 67276420

IUPAC(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@@H]1CCCN1CCCOc1ccc([C@H]2Oc3cccnc3S(=O)(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-6-4-13-24(16)14-5-15-27-19-10-8-18(9-11-19)21-17(2)29(25,26)22-20(28-21)7-3-12-23-22/h3,7-12,16-17,21H,4-6,13-15H2,1-2H3/t16-,17-,21+/m1/s1
InChIKeyLDLXZORMKYNDJU-LZJOCLMNSA-N
MW416.54 g/mol
LogP3.63
Rot. Bonds6

About (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (PubChem CID 67276420) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
PubChem CID67276420
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@@H]1CCCN1CCCOc1ccc([C@H]2Oc3cccnc3S(=O)(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-6-4-13-24(16)14-5-15-27-19-10-8-18(9-11-19)21-17(2)29(25,26)22-20(28-21)7-3-12-23-22/h3,7-12,16-17,21H,4-6,13-15H2,1-2H3/t16-,17-,21+/m1/s1
InChIKeyLDLXZORMKYNDJU-LZJOCLMNSA-N
XLogP3.63
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 143448865
(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396731
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66783441
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-pyridin-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 67009766
3-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 24995991
2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The IUPAC name of (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (CID 67276420) is (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.
What is the SMILES notation for (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The canonical SMILES for (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is C[C@@H]1CCCN1CCCOc1ccc([C@H]2Oc3cccnc3S(=O)(=O)[C@@H]2C)cc1.
What is the InChIKey of (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The InChIKey is LDLXZORMKYNDJU-LZJOCLMNSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-6-4-13-24(16)14-5-15-27-19-10-8-18(9-11-19)21-17(2)29(25,26)22-20(28-21)7-3-12-23-22/h3,7-12,16-17,21H,4-6,13-15H2,1-2H3/t16-,17-,21+/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
(2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide has a molecular weight of 416.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is sourced from PubChem (CID 67276420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).