3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

C20H23N3O3S — CID 69261288

IUPAC3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2cnc3ccccc3c2)S1(O)O
InChIInChI=1S/C20H23N3O3S/c1-21-12-6-11-20-26-19-10-5-4-9-18(19)23(27(20,24)25)16-13-15-7-2-3-8-17(15)22-14-16/h2-5,7-10,13-14,20-21,24-25H,6,11-12H2,1H3
InChIKeyJRDXSURUUWUQRD-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.76
Rot. Bonds5

About 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 69261288) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
PubChem CID69261288
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2cnc3ccccc3c2)S1(O)O
InChIInChI=1S/C20H23N3O3S/c1-21-12-6-11-20-26-19-10-5-4-9-18(19)23(27(20,24)25)16-13-15-7-2-3-8-17(15)22-14-16/h2-5,7-10,13-14,20-21,24-25H,6,11-12H2,1H3
InChIKeyJRDXSURUUWUQRD-UHFFFAOYSA-N
XLogP4.76
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (CID 69261288) is 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is CNCCCC1Oc2ccccc2N(c2cnc3ccccc3c2)S1(O)O.
What is the InChIKey of 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is JRDXSURUUWUQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-21-12-6-11-20-26-19-10-5-4-9-18(19)23(27(20,24)25)16-13-15-7-2-3-8-17(15)22-14-16/h2-5,7-10,13-14,20-21,24-25H,6,11-12H2,1H3.
What are the key properties of 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 385.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 69261288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).