2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile

C25H35N3O3 — CID 70088505

IUPAC2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCCCC1)NC1CCCCC21
InChIInChI=1S/C25H35N3O3/c1-3-30-23-15-19-18-9-5-6-10-21(18)27-25(20(19)16-22(23)29-2)24(17-26)31-14-13-28-11-7-4-8-12-28/h15-16,18,21,27H,3-14H2,1-2H3
InChIKeyGXFBVIKMFWYGSE-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.42
Rot. Bonds7

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

2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile (PubChem CID 70088505) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile.

Molecular Properties

Compound Name2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
PubChem CID70088505
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCCCC1)NC1CCCCC21
InChIInChI=1S/C25H35N3O3/c1-3-30-23-15-19-18-9-5-6-10-21(18)27-25(20(19)16-22(23)29-2)24(17-26)31-14-13-28-11-7-4-8-12-28/h15-16,18,21,27H,3-14H2,1-2H3
InChIKeyGXFBVIKMFWYGSE-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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
(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
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-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
CID 70087610
2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile
CID 70094408
ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
CID 68629017
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
CID 21360938
[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518331
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
CID 70078996
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile?
The IUPAC name of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile (CID 70088505) is 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile.
What is the SMILES notation for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile?
The canonical SMILES for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile is CCOc1cc2c(cc1OC)C(=C(C#N)OCCN1CCCCC1)NC1CCCCC21.
What is the InChIKey of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile?
The InChIKey is GXFBVIKMFWYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-30-23-15-19-18-9-5-6-10-21(18)27-25(20(19)16-22(23)29-2)24(17-26)31-14-13-28-11-7-4-8-12-28/h15-16,18,21,27H,3-14H2,1-2H3.
What are the key properties of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile?
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile has a molecular weight of 425.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile is sourced from PubChem (CID 70088505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).