methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate

C27H21N3O6 — CID 11260238

IUPACmethyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4ccccc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C27H21N3O6/c1-32-22-8-13(7-19-26(22)29-18-6-4-3-5-17(18)28-19)23-14-9-20-21(35-12-34-20)10-15(14)25-16(11-36-30-25)24(23)27(31)33-2/h3-10,16,23-24H,11-12H2,1-2H3/t16-,23+,24-/m0/s1
InChIKeyHBBGXJQUCXGWAP-GHEQTVGYSA-N
MW483.48 g/mol
LogP3.81
Rot. Bonds3

About methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate

methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate (PubChem CID 11260238) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate
PubChem CID11260238
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Namemethyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4ccccc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C27H21N3O6/c1-32-22-8-13(7-19-26(22)29-18-6-4-3-5-17(18)28-19)23-14-9-20-21(35-12-34-20)10-15(14)25-16(11-36-30-25)24(23)27(31)33-2/h3-10,16,23-24H,11-12H2,1-2H3/t16-,23+,24-/m0/s1
InChIKeyHBBGXJQUCXGWAP-GHEQTVGYSA-N
XLogP3.81
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate with MolForge

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Related Compounds

methyl (3aS,4R,5R)-5-(4-methoxy-7,8-dimethylphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate
CID 11398133
[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate
CID 66561282
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
(5aR,8aS,9S)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
CID 11384371
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223
[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 127051812
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413
methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
CID 72793266

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate?
The IUPAC name of methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate (CID 11260238) is methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate is COC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4ccccc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3.
What is the InChIKey of methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate?
The InChIKey is HBBGXJQUCXGWAP-GHEQTVGYSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-32-22-8-13(7-19-26(22)29-18-6-4-3-5-17(18)28-19)23-14-9-20-21(35-12-34-20)10-15(14)25-16(11-36-30-25)24(23)27(31)33-2/h3-10,16,23-24H,11-12H2,1-2H3/t16-,23+,24-/m0/s1.
What are the key properties of methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate?
methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R)-5-(4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate is sourced from PubChem (CID 11260238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).