ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate

C19H25NO4 — CID 68629017

IUPACethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
SMILESCCOC(=O)C=C1N[C@@H]2CCCC[C@@H]2c2cc(OC)c(OC)cc21
InChIInChI=1S/C19H25NO4/c1-4-24-19(21)11-16-14-10-18(23-3)17(22-2)9-13(14)12-7-5-6-8-15(12)20-16/h9-12,15,20H,4-8H2,1-3H3/t12-,15-/m1/s1
InChIKeyMOTWZFMNDLLRIZ-IUODEOHRSA-N
MW331.41 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate

ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate (PubChem CID 68629017) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
PubChem CID68629017
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
SMILESCCOC(=O)C=C1N[C@@H]2CCCC[C@@H]2c2cc(OC)c(OC)cc21
InChIInChI=1S/C19H25NO4/c1-4-24-19(21)11-16-14-10-18(23-3)17(22-2)9-13(14)12-7-5-6-8-15(12)20-16/h9-12,15,20H,4-8H2,1-3H3/t12-,15-/m1/s1
InChIKeyMOTWZFMNDLLRIZ-IUODEOHRSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
CID 68615399
ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
CID 21360938
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
CID 70088505
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
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
ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
CID 59504344
(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
ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400981
2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
CID 70079440
ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
CID 135076181
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 (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate
CID 5293291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate?
The IUPAC name of ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate (CID 68629017) is ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate?
The canonical SMILES for ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate is CCOC(=O)C=C1N[C@@H]2CCCC[C@@H]2c2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate?
The InChIKey is MOTWZFMNDLLRIZ-IUODEOHRSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-24-19(21)11-16-14-10-18(23-3)17(22-2)9-13(14)12-7-5-6-8-15(12)20-16/h9-12,15,20H,4-8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate?
ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate has a molecular weight of 331.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate is sourced from PubChem (CID 68629017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).