2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C35H40N4O4 — CID 87927952

IUPAC2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(/C(C)=N\OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C35H40N4O4/c1-24(37-43-23-34(40)39-19-17-38(18-20-39)27-9-5-4-6-10-27)25-13-15-26(16-14-25)35-30-22-33(42-3)32(41-2)21-29(30)28-11-7-8-12-31(28)36-35/h4-6,9-10,13-16,21-22,28,31H,7-8,11-12,17-20,23H2,1-3H3/b37-24-/t28-,31-/m1/s1
InChIKeyPENUOFMFIFNBKK-QDOMUYIGSA-N
MW580.73 g/mol
LogP5.67
Rot. Bonds8

About 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 87927952) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID87927952
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(/C(C)=N\OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C35H40N4O4/c1-24(37-43-23-34(40)39-19-17-38(18-20-39)27-9-5-4-6-10-27)25-13-15-26(16-14-25)35-30-22-33(42-3)32(41-2)21-29(30)28-11-7-8-12-31(28)36-35/h4-6,9-10,13-16,21-22,28,31H,7-8,11-12,17-20,23H2,1-3H3/b37-24-/t28-,31-/m1/s1
InChIKeyPENUOFMFIFNBKK-QDOMUYIGSA-N
XLogP5.67
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone
CID 42945456
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 25178930
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643
4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoic acid;1H-pyrimidine-2,4-dione
CID 157260227
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20855857
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 27041250
[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53030318
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 87927952) is 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(/C(C)=N\OCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is PENUOFMFIFNBKK-QDOMUYIGSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-24(37-43-23-34(40)39-19-17-38(18-20-39)27-9-5-4-6-10-27)25-13-15-26(16-14-25)35-30-22-33(42-3)32(41-2)21-29(30)28-11-7-8-12-31(28)36-35/h4-6,9-10,13-16,21-22,28,31H,7-8,11-12,17-20,23H2,1-3H3/b37-24-/t28-,31-/m1/s1.
What are the key properties of 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 580.73 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 87927952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).