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]-1-(4-hydroxyphenyl)triazole-4-carboxamide

C31H28N4O9 — CID 130428759

IUPACN-[(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]-1-(4-hydroxyphenyl)triazole-4-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H28N4O9/c1-39-24-8-15(9-25(40-2)29(24)41-3)26-18-10-22-23(44-14-43-22)11-19(18)28(20-13-42-31(38)27(20)26)32-30(37)21-12-35(34-33-21)16-4-6-17(36)7-5-16/h4-12,20,26-28,36H,13-14H2,1-3H3,(H,32,37)/t20-,26+,27-,28+/m0/s1
InChIKeyNMEGYHPWXHUCFH-PCULNXKLSA-N
MW600.58 g/mol
LogP3.13
Rot. Bonds7

About 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide

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]-1-(4-hydroxyphenyl)triazole-4-carboxamide (PubChem CID 130428759) has the molecular formula C31H28N4O9 and a molecular weight of 600.58 g/mol. Its IUPAC name is 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(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]-1-(4-hydroxyphenyl)triazole-4-carboxamide
PubChem CID130428759
Molecular FormulaC31H28N4O9
Molecular Weight600.58 g/mol
Exact Mass600.19
IUPAC NameN-[(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]-1-(4-hydroxyphenyl)triazole-4-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H28N4O9/c1-39-24-8-15(9-25(40-2)29(24)41-3)26-18-10-22-23(44-14-43-22)11-19(18)28(20-13-42-31(38)27(20)26)32-30(37)21-12-35(34-33-21)16-4-6-17(36)7-5-16/h4-12,20,26-28,36H,13-14H2,1-3H3,(H,32,37)/t20-,26+,27-,28+/m0/s1
InChIKeyNMEGYHPWXHUCFH-PCULNXKLSA-N
XLogP3.13
TPSA152.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide with MolForge

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Related Compounds

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]-1-(4-chlorophenyl)triazole-4-carboxamide
CID 130428814
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]-1-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 130428473
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]-1-(3,4-difluorophenyl)triazole-4-carboxamide;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]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 161468758
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]-1-(4-fluorophenyl)triazole-4-carboxamide;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]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 158930554
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
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]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71518877
4-[[(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]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163155390
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]carbamothioyl]benzamide
CID 44512200
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
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]-1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxamide;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]-1-[(3-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxamide;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]-1-[(3-phenoxyphenyl)methyl]triazole-4-carboxamide
CID 159668196
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]-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71519037

Frequently Asked Questions

What is the IUPAC name of 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide?
The IUPAC name of 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide (CID 130428759) is 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide?
The InChIKey is NMEGYHPWXHUCFH-PCULNXKLSA-N. The full InChI is InChI=1S/C31H28N4O9/c1-39-24-8-15(9-25(40-2)29(24)41-3)26-18-10-22-23(44-14-43-22)11-19(18)28(20-13-42-31(38)27(20)26)32-30(37)21-12-35(34-33-21)16-4-6-17(36)7-5-16/h4-12,20,26-28,36H,13-14H2,1-3H3,(H,32,37)/t20-,26+,27-,28+/m0/s1.
What are the key properties of 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide?
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]-1-(4-hydroxyphenyl)triazole-4-carboxamide has a molecular weight of 600.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-(4-hydroxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 130428759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).