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

C29H25N3O6 — CID 11398133

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4cc(C)c(C)cc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C29H25N3O6/c1-13-5-19-20(6-14(13)2)31-28-21(30-19)7-15(8-24(28)34-3)25-16-9-22-23(37-12-36-22)10-17(16)27-18(11-38-32-27)26(25)29(33)35-4/h5-10,18,25-26H,11-12H2,1-4H3/t18-,25+,26-/m0/s1
InChIKeyOEKHNVWTSXLHPY-IMDCKVJKSA-N
MW511.53 g/mol
LogP4.42
Rot. Bonds3

About 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

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 (PubChem CID 11398133) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11398133
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4cc(C)c(C)cc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C29H25N3O6/c1-13-5-19-20(6-14(13)2)31-28-21(30-19)7-15(8-24(28)34-3)25-16-9-22-23(37-12-36-22)10-17(16)27-18(11-38-32-27)26(25)29(33)35-4/h5-10,18,25-26H,11-12H2,1-4H3/t18-,25+,26-/m0/s1
InChIKeyOEKHNVWTSXLHPY-IMDCKVJKSA-N
XLogP4.42
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.42
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-methoxy-7,8-dimethylphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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 (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
(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
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
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
4-[(6S,7R,8R)-6-hydrazinyl-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl]-2,6-dimethoxyphenol
CID 92557020
5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 14888545
(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one
CID 101426657
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@H](c2cc(OC)c3nc4cc(C)c(C)cc4nc3c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3.
What is the InChIKey of 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?
The InChIKey is OEKHNVWTSXLHPY-IMDCKVJKSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-13-5-19-20(6-14(13)2)31-28-21(30-19)7-15(8-24(28)34-3)25-16-9-22-23(37-12-36-22)10-17(16)27-18(11-38-32-27)26(25)29(33)35-4/h5-10,18,25-26H,11-12H2,1-4H3/t18-,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.53 g/mol, XLogP of 4.42, 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-methoxy-7,8-dimethylphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate is sourced from PubChem (CID 11398133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).