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

C26H37N3O2 — CID 10273870

IUPAC(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)/C(=C(/C#N)CCCN1CCCCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C26H37N3O2/c1-3-31-25-16-21-20-11-5-6-12-23(20)28-26(22(21)17-24(25)30-2)19(18-27)10-9-15-29-13-7-4-8-14-29/h16-17,20,23,28H,3-15H2,1-2H3/b26-19-/t20-,23-/m1/s1
InChIKeyNPQGISOKUJURKT-AEIDIBRGSA-N
MW423.60 g/mol
LogP5.22
Rot. Bonds7

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

(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile (PubChem CID 10273870) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile
PubChem CID10273870
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)/C(=C(/C#N)CCCN1CCCCC1)N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C26H37N3O2/c1-3-31-25-16-21-20-11-5-6-12-23(20)28-26(22(21)17-24(25)30-2)19(18-27)10-9-15-29-13-7-4-8-14-29/h16-17,20,23,28H,3-15H2,1-2H3/b26-19-/t20-,23-/m1/s1
InChIKeyNPQGISOKUJURKT-AEIDIBRGSA-N
XLogP5.22
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
CID 70079440
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
CID 70088505
2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile
CID 70094408
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
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
CID 70087610
ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
CID 68629017
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
CID 70078996
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518331
ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
CID 21360938
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile?
The IUPAC name of (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile (CID 10273870) is (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile.
What is the SMILES notation for (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile?
The canonical SMILES for (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile is CCOc1cc2c(cc1OC)/C(=C(/C#N)CCCN1CCCCC1)N[C@@H]1CCCC[C@H]21.
What is the InChIKey of (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile?
The InChIKey is NPQGISOKUJURKT-AEIDIBRGSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-3-31-25-16-21-20-11-5-6-12-23(20)28-26(22(21)17-24(25)30-2)19(18-27)10-9-15-29-13-7-4-8-14-29/h16-17,20,23,28H,3-15H2,1-2H3/b26-19-/t20-,23-/m1/s1.
What are the key properties of (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile?
(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile has a molecular weight of 423.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile is sourced from PubChem (CID 10273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).