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]-3-(2-nitrophenyl)propanamide

C36H33N3O10 — CID 51032791

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]-3-(2-nitrophenyl)propanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCc5ccccc5[N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C36H33N3O10/c1-45-29-13-20(14-30(46-2)35(29)41)32-23-15-27-28(49-18-48-27)16-24(23)34(25-17-47-36(42)33(25)32)38-22-10-8-21(9-11-22)37-31(40)12-7-19-5-3-4-6-26(19)39(43)44/h3-6,8-11,13-16,25,32-34,38,41H,7,12,17-18H2,1-2H3,(H,37,40)/t25-,32+,33-,34+/m0/s1
InChIKeyYIFHCIBSISXHFE-FGOXNAHJSA-N
MW667.67 g/mol
LogP5.71
Rot. Bonds10

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]-3-(2-nitrophenyl)propanamide

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]-3-(2-nitrophenyl)propanamide (PubChem CID 51032791) has the molecular formula C36H33N3O10 and a molecular weight of 667.67 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]-3-(2-nitrophenyl)propanamide.

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]-3-(2-nitrophenyl)propanamide
PubChem CID51032791
Molecular FormulaC36H33N3O10
Molecular Weight667.67 g/mol
Exact Mass667.22
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]-3-(2-nitrophenyl)propanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCc5ccccc5[N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C36H33N3O10/c1-45-29-13-20(14-30(46-2)35(29)41)32-23-15-27-28(49-18-48-27)16-24(23)34(25-17-47-36(42)33(25)32)38-22-10-8-21(9-11-22)37-31(40)12-7-19-5-3-4-6-26(19)39(43)44/h3-6,8-11,13-16,25,32-34,38,41H,7,12,17-18H2,1-2H3,(H,37,40)/t25-,32+,33-,34+/m0/s1
InChIKeyYIFHCIBSISXHFE-FGOXNAHJSA-N
XLogP5.71
TPSA167.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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]-3-(2-nitrophenyl)propanamide 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]-3-(2-nitrophenyl)propanamide?
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]-3-(2-nitrophenyl)propanamide (CID 51032791) 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]-3-(2-nitrophenyl)propanamide.
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]-3-(2-nitrophenyl)propanamide?
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]-3-(2-nitrophenyl)propanamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCc5ccccc5[N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
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]-3-(2-nitrophenyl)propanamide?
The InChIKey is YIFHCIBSISXHFE-FGOXNAHJSA-N. The full InChI is InChI=1S/C36H33N3O10/c1-45-29-13-20(14-30(46-2)35(29)41)32-23-15-27-28(49-18-48-27)16-24(23)34(25-17-47-36(42)33(25)32)38-22-10-8-21(9-11-22)37-31(40)12-7-19-5-3-4-6-26(19)39(43)44/h3-6,8-11,13-16,25,32-34,38,41H,7,12,17-18H2,1-2H3,(H,37,40)/t25-,32+,33-,34+/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]-3-(2-nitrophenyl)propanamide?
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]-3-(2-nitrophenyl)propanamide has a molecular weight of 667.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3-(2-nitrophenyl)propanamide is sourced from PubChem (CID 51032791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).