[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate

C27H27N3O6S — CID 118657096

IUPAC[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)COc2ccc3nc(-c4cnc5c(c4)OCCN5C)ccc3c2)cc1
InChIInChI=1S/C27H27N3O6S/c1-18-3-7-23(8-4-18)37(32,33)36-17-21(31)16-35-22-6-10-24-19(13-22)5-9-25(29-24)20-14-26-27(28-15-20)30(2)11-12-34-26/h3-10,13-15,21,31H,11-12,16-17H2,1-2H3
InChIKeyUIDZQQLSIZUBPO-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.58
Rot. Bonds8

About [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate

[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate (PubChem CID 118657096) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate
PubChem CID118657096
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)COc2ccc3nc(-c4cnc5c(c4)OCCN5C)ccc3c2)cc1
InChIInChI=1S/C27H27N3O6S/c1-18-3-7-23(8-4-18)37(32,33)36-17-21(31)16-35-22-6-10-24-19(13-22)5-9-25(29-24)20-14-26-27(28-15-20)30(2)11-12-34-26/h3-10,13-15,21,31H,11-12,16-17H2,1-2H3
InChIKeyUIDZQQLSIZUBPO-UHFFFAOYSA-N
XLogP3.58
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
CID 56970426
[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 118657052
2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate
CID 87114995
7-(3,4-difluorophenyl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 117000762
amino-[5-[6-[(2R)-2-hydroxybutoxy]quinolin-2-yl]-2-pyridinyl]cyanamide
CID 146365210
1-[2-[4-(dimethylamino)phenyl]quinolin-6-yl]oxypentan-2-ol
CID 170244403
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 86709368
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropane-1,2-diol
CID 118642420

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate (CID 118657096) is [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)COc2ccc3nc(-c4cnc5c(c4)OCCN5C)ccc3c2)cc1.
What is the InChIKey of [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate?
The InChIKey is UIDZQQLSIZUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-18-3-7-23(8-4-18)37(32,33)36-17-21(31)16-35-22-6-10-24-19(13-22)5-9-25(29-24)20-14-26-27(28-15-20)30(2)11-12-34-26/h3-10,13-15,21,31H,11-12,16-17H2,1-2H3.
What are the key properties of [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate has a molecular weight of 521.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118657096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).