4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline

C22H26N2O2 — CID 54332283

IUPAC4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
SMILESCCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C22H26N2O2/c1-3-26-21-12-17-16-6-4-5-7-19(16)24-22(18(17)13-20(21)25-2)14-8-10-15(23)11-9-14/h8-13,16,19H,3-7,23H2,1-2H3/t16-,19-/m1/s1
InChIKeySZEGKEQICKOILT-VQIMIIECSA-N
MW350.46 g/mol
LogP4.55
Rot. Bonds4

About 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline

4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline (PubChem CID 54332283) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline.

Molecular Properties

Compound Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
PubChem CID54332283
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
SMILESCCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C22H26N2O2/c1-3-26-21-12-17-16-6-4-5-7-19(16)24-22(18(17)13-20(21)25-2)14-8-10-15(23)11-9-14/h8-13,16,19H,3-7,23H2,1-2H3/t16-,19-/m1/s1
InChIKeySZEGKEQICKOILT-VQIMIIECSA-N
XLogP4.55
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline?
The IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline (CID 54332283) is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline.
What is the SMILES notation for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline?
The canonical SMILES for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline is CCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=N[C@@H]1CCCC[C@H]21.
What is the InChIKey of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline?
The InChIKey is SZEGKEQICKOILT-VQIMIIECSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-26-21-12-17-16-6-4-5-7-19(16)24-22(18(17)13-20(21)25-2)14-8-10-15(23)11-9-14/h8-13,16,19H,3-7,23H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline?
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline has a molecular weight of 350.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline is sourced from PubChem (CID 54332283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).