methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate

C33H30N2O7S — CID 122368899

IUPACmethyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
SMILESCOC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H]1N(Cc1ccccc1)O[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H30N2O7S/c1-22-12-15-25(16-13-22)43(37,38)35-20-33(32(36)39-2)30(26-10-6-7-11-27(26)35)34(19-23-8-4-3-5-9-23)42-31(33)24-14-17-28-29(18-24)41-21-40-28/h3-18,30-31H,19-21H2,1-2H3/t30-,31+,33-/m1/s1
InChIKeyBWUGZSWJKHJNBG-IALKSABESA-N
MW598.68 g/mol
LogP5.32
Rot. Bonds6

About methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate

methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate (PubChem CID 122368899) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
PubChem CID122368899
Molecular FormulaC33H30N2O7S
Molecular Weight598.68 g/mol
Exact Mass598.18
IUPAC Namemethyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
SMILESCOC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H]1N(Cc1ccccc1)O[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C33H30N2O7S/c1-22-12-15-25(16-13-22)43(37,38)35-20-33(32(36)39-2)30(26-10-6-7-11-27(26)35)34(19-23-8-4-3-5-9-23)42-31(33)24-14-17-28-29(18-24)41-21-40-28/h3-18,30-31H,19-21H2,1-2H3/t30-,31+,33-/m1/s1
InChIKeyBWUGZSWJKHJNBG-IALKSABESA-N
XLogP5.32
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate with MolForge

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Related Compounds

methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
CID 134837721
methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
CID 134954714
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate
CID 25105526
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
CID 135069160
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate?
The IUPAC name of methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate (CID 122368899) is methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate.
What is the SMILES notation for methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate?
The canonical SMILES for methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate is COC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H]1N(Cc1ccccc1)O[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate?
The InChIKey is BWUGZSWJKHJNBG-IALKSABESA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-22-12-15-25(16-13-22)43(37,38)35-20-33(32(36)39-2)30(26-10-6-7-11-27(26)35)34(19-23-8-4-3-5-9-23)42-31(33)24-14-17-28-29(18-24)41-21-40-28/h3-18,30-31H,19-21H2,1-2H3/t30-,31+,33-/m1/s1.
What are the key properties of methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate?
methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate is sourced from PubChem (CID 122368899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).