N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide

C35H32N2O9 — CID 51032662

IUPACN-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc1
InChIInChI=1S/C35H32N2O9/c1-41-22-10-4-18(5-11-22)34(39)37-21-8-6-20(7-9-21)36-32-24-15-27-26(45-17-46-27)14-23(24)30(31-25(32)16-44-35(31)40)19-12-28(42-2)33(38)29(13-19)43-3/h4-15,25,30-32,36,38H,16-17H2,1-3H3,(H,37,39)/t25-,30+,31-,32+/m0/s1
InChIKeyYFYNJJUUNYPJQN-QGWJVEIISA-N
MW624.65 g/mol
LogP5.49
Rot. Bonds8

About N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide

N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide (PubChem CID 51032662) has the molecular formula C35H32N2O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide
PubChem CID51032662
Molecular FormulaC35H32N2O9
Molecular Weight624.65 g/mol
Exact Mass624.21
IUPAC NameN-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc1
InChIInChI=1S/C35H32N2O9/c1-41-22-10-4-18(5-11-22)34(39)37-21-8-6-20(7-9-21)36-32-24-15-27-26(45-17-46-27)14-23(24)30(31-25(32)16-44-35(31)40)19-12-28(42-2)33(38)29(13-19)43-3/h4-15,25,30-32,36,38H,16-17H2,1-3H3,(H,37,39)/t25-,30+,31-,32+/m0/s1
InChIKeyYFYNJJUUNYPJQN-QGWJVEIISA-N
XLogP5.49
TPSA133.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide (CID 51032662) is N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc1.
What is the InChIKey of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide?
The InChIKey is YFYNJJUUNYPJQN-QGWJVEIISA-N. The full InChI is InChI=1S/C35H32N2O9/c1-41-22-10-4-18(5-11-22)34(39)37-21-8-6-20(7-9-21)36-32-24-15-27-26(45-17-46-27)14-23(24)30(31-25(32)16-44-35(31)40)19-12-28(42-2)33(38)29(13-19)43-3/h4-15,25,30-32,36,38H,16-17H2,1-3H3,(H,37,39)/t25-,30+,31-,32+/m0/s1.
What are the key properties of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide?
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide has a molecular weight of 624.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 51032662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).