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

C33H32N4O10 — CID 130428473

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-(3,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(OC)cc(-n2cc(C(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)c1
InChIInChI=1S/C33H32N4O10/c1-40-18-8-17(9-19(10-18)41-2)37-13-23(35-36-37)32(38)34-30-21-12-25-24(46-15-47-25)11-20(21)28(29-22(30)14-45-33(29)39)16-6-26(42-3)31(44-5)27(7-16)43-4/h6-13,22,28-30H,14-15H2,1-5H3,(H,34,38)/t22-,28+,29-,30+/m0/s1
InChIKeyHEUGJEZRRLXYGO-GEYQZXRLSA-N
MW644.64 g/mol
LogP3.44
Rot. Bonds9

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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 130428473) has the molecular formula C33H32N4O10 and a molecular weight of 644.64 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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID130428473
Molecular FormulaC33H32N4O10
Molecular Weight644.64 g/mol
Exact Mass644.21
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-(3,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(OC)cc(-n2cc(C(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)c1
InChIInChI=1S/C33H32N4O10/c1-40-18-8-17(9-19(10-18)41-2)37-13-23(35-36-37)32(38)34-30-21-12-25-24(46-15-47-25)11-20(21)28(29-22(30)14-45-33(29)39)16-6-26(42-3)31(44-5)27(7-16)43-4/h6-13,22,28-30H,14-15H2,1-5H3,(H,34,38)/t22-,28+,29-,30+/m0/s1
InChIKeyHEUGJEZRRLXYGO-GEYQZXRLSA-N
XLogP3.44
TPSA150.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-(3,5-dimethoxyphenyl)triazole-4-carboxamide with MolForge

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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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)triazole-4-carboxamide (CID 130428473) 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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)triazole-4-carboxamide is COc1cc(OC)cc(-n2cc(C(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)c1.
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-(3,5-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is HEUGJEZRRLXYGO-GEYQZXRLSA-N. The full InChI is InChI=1S/C33H32N4O10/c1-40-18-8-17(9-19(10-18)41-2)37-13-23(35-36-37)32(38)34-30-21-12-25-24(46-15-47-25)11-20(21)28(29-22(30)14-45-33(29)39)16-6-26(42-3)31(44-5)27(7-16)43-4/h6-13,22,28-30H,14-15H2,1-5H3,(H,34,38)/t22-,28+,29-,30+/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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 644.64 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 13 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-(3,5-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 130428473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).