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

C24H33N3O4 — CID 70087011

IUPAC2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCOCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C24H33N3O4/c1-3-30-22-14-18-17-6-4-5-7-20(17)26-24(19(18)15-21(22)28-2)23(16-25)31-13-10-27-8-11-29-12-9-27/h14-15,17,20,26H,3-13H2,1-2H3/t17-,20-/m1/s1
InChIKeyZKQMVYDFAVEMQH-YLJYHZDGSA-N
MW427.55 g/mol
LogP3.26
Rot. Bonds7

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

2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile (PubChem CID 70087011) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile.

Molecular Properties

Compound Name2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile
PubChem CID70087011
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCOCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C24H33N3O4/c1-3-30-22-14-18-17-6-4-5-7-20(17)26-24(19(18)15-21(22)28-2)23(16-25)31-13-10-27-8-11-29-12-9-27/h14-15,17,20,26H,3-13H2,1-2H3/t17-,20-/m1/s1
InChIKeyZKQMVYDFAVEMQH-YLJYHZDGSA-N
XLogP3.26
TPSA75.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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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]-2-(2-morpholin-4-ylethoxy)acetonitrile?
The IUPAC name of 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile (CID 70087011) is 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile.
What is the SMILES notation for 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile?
The canonical SMILES for 2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile is CCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCOCC1)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]-2-(2-morpholin-4-ylethoxy)acetonitrile?
The InChIKey is ZKQMVYDFAVEMQH-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-3-30-22-14-18-17-6-4-5-7-20(17)26-24(19(18)15-21(22)28-2)23(16-25)31-13-10-27-8-11-29-12-9-27/h14-15,17,20,26H,3-13H2,1-2H3/t17-,20-/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]-2-(2-morpholin-4-ylethoxy)acetonitrile?
2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile has a molecular weight of 427.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(2-morpholin-4-ylethoxy)acetonitrile is sourced from PubChem (CID 70087011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).