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

C104H96ClFN12O27 — CID 159668196

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-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

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 (PubChem CID 159668196) has the molecular formula C104H96ClFN12O27 and a molecular weight of 2000.42 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-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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159668196
• Molecular Formula: C104H96ClFN12O27
• Molecular Weight: 2000.42 g/mol
• Exact Mass: 1998.62
• IUPAC Name: 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
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(Cc5cccc(Oc6ccccc6)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1ccc(Cn2cc(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)cc1Cl.COc1ccc(Cn2cc(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)cc1F
• InChI: InChI=1S/C38H34N4O9.C33H31ClN4O9.C33H31FN4O9/c1-45-31-13-22(14-32(46-2)36(31)47-3)33-25-15-29-30(50-20-49-29)16-26(25)35(27-19-48-38(44)34(27)33)39-37(43)28-18-42(41-40-28)17-21-8-7-11-24(12-21)51-23-9-5-4-6-10-23;2*1-41-23-6-5-16(7-21(23)34)12-38-13-22(36-37-38)32(39)35-30-19-11-25-24(46-15-47-25)10-18(19)28(29-20(30)14-45-33(29)40)17-8-26(42-2)31(44-4)27(9-17)43-3/h4-16,18,27,33-35H,17,19-20H2,1-3H3,(H,39,43);2*5-11,13,20,28-30H,12,14-15H2,1-4H3,(H,35,39)/t27-,33+,34-,35+;2*20-,28+,29-,30+/m000/s1
• InChIKey: MTRKLBZIROJENE-IOMODSLRSA-N
• XLogP: 13.06
• TPSA: 424.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.42
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-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?

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-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) 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-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.

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-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?

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-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 is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(Cc5cccc(Oc6ccccc6)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1ccc(Cn2cc(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)cc1Cl.COc1ccc(Cn2cc(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)cc1F.

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-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?

The InChIKey is MTRKLBZIROJENE-IOMODSLRSA-N. The full InChI is InChI=1S/C38H34N4O9.C33H31ClN4O9.C33H31FN4O9/c1-45-31-13-22(14-32(46-2)36(31)47-3)33-25-15-29-30(50-20-49-29)16-26(25)35(27-19-48-38(44)34(27)33)39-37(43)28-18-42(41-40-28)17-21-8-7-11-24(12-21)51-23-9-5-4-6-10-23;2*1-41-23-6-5-16(7-21(23)34)12-38-13-22(36-37-38)32(39)35-30-19-11-25-24(46-15-47-25)10-18(19)28(29-20(30)14-45-33(29)40)17-8-26(42-2)31(44-4)27(9-17)43-3/h4-16,18,27,33-35H,17,19-20H2,1-3H3,(H,39,43);2*5-11,13,20,28-30H,12,14-15H2,1-4H3,(H,35,39)/t27-,33+,34-,35+;2*20-,28+,29-,30+/m000/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-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?

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 has a molecular weight of 2000.42 g/mol, XLogP of 13.06, 28 rotatable bonds, 3 hydrogen bond donors, and 36 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-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 is sourced from PubChem (CID 159668196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).