(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine

C24H28N2O3 — CID 87926835

About (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine

(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine (PubChem CID 87926835) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
• PubChem CID: 87926835
• Molecular Formula: C24H28N2O3
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21
• IUPAC Name: (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
• SMILES: CO/N=C(\C)c1cccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)c1
• InChI: InChI=1S/C24H28N2O3/c1-15(26-29-4)16-8-7-9-17(12-16)24-20-14-23(28-3)22(27-2)13-19(20)18-10-5-6-11-21(18)25-24/h7-9,12-14,18,21H,5-6,10-11H2,1-4H3/b26-15+/t18-,21-/m1/s1
• InChIKey: KJWIQARDXHFSLY-SGFBMDDESA-N
• XLogP: 4.95
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine?

The IUPAC name of (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine (CID 87926835) is (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine.

What is the SMILES notation for (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine?

The canonical SMILES for (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine is CO/N=C(\C)c1cccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)c1.

What is the InChIKey of (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine?

The InChIKey is KJWIQARDXHFSLY-SGFBMDDESA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15(26-29-4)16-8-7-9-17(12-16)24-20-14-23(28-3)22(27-2)13-19(20)18-10-5-6-11-21(18)25-24/h7-9,12-14,18,21H,5-6,10-11H2,1-4H3/b26-15+/t18-,21-/m1/s1.

What are the key properties of (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine?

(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine has a molecular weight of 392.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 87926835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).