2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile

C25H35N3O3 — CID 70079440

IUPAC2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCOCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C25H35N3O3/c1-3-31-24-15-20-19-8-4-5-9-22(19)27-25(21(20)16-23(24)29-2)18(17-26)7-6-10-28-11-13-30-14-12-28/h15-16,19,22,27H,3-14H2,1-2H3/t19-,22-/m1/s1
InChIKeyQMJJGGDBHLZLMB-DENIHFKCSA-N
MW425.57 g/mol
LogP4.07
Rot. Bonds7

About 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile

2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile (PubChem CID 70079440) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile.

Molecular Properties

Compound Name2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
PubChem CID70079440
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCOCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C25H35N3O3/c1-3-31-24-15-20-19-8-4-5-9-22(19)27-25(21(20)16-23(24)29-2)18(17-26)7-6-10-28-11-13-30-14-12-28/h15-16,19,22,27H,3-14H2,1-2H3/t19-,22-/m1/s1
InChIKeyQMJJGGDBHLZLMB-DENIHFKCSA-N
XLogP4.07
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile?
The IUPAC name of 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile (CID 70079440) is 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile.
What is the SMILES notation for 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile?
The canonical SMILES for 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile is CCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCOCC1)N[C@@H]1CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile?
The InChIKey is QMJJGGDBHLZLMB-DENIHFKCSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-31-24-15-20-19-8-4-5-9-22(19)27-25(21(20)16-23(24)29-2)18(17-26)7-6-10-28-11-13-30-14-12-28/h15-16,19,22,27H,3-14H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile?
2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile has a molecular weight of 425.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile is sourced from PubChem (CID 70079440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).