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

C24H30N2O6S — CID 142691363

IUPAC[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](OS(=O)(=O)CC)C[C@H]21
InChIInChI=1S/C24H30N2O6S/c1-5-31-22-12-17-18-11-16(32-33(27,28)6-2)8-9-20(18)26-24(19(17)13-21(22)29-3)15-7-10-23(30-4)25-14-15/h7,10,12-14,16,18,20H,5-6,8-9,11H2,1-4H3/t16-,18-,20-/m1/s1
InChIKeyZAORPBUXJPDVGM-YVWKXTFCSA-N
MW474.58 g/mol
LogP3.72
Rot. Bonds8

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

[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate (PubChem CID 142691363) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate
PubChem CID142691363
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](OS(=O)(=O)CC)C[C@H]21
InChIInChI=1S/C24H30N2O6S/c1-5-31-22-12-17-18-11-16(32-33(27,28)6-2)8-9-20(18)26-24(19(17)13-21(22)29-3)15-7-10-23(30-4)25-14-15/h7,10,12-14,16,18,20H,5-6,8-9,11H2,1-4H3/t16-,18-,20-/m1/s1
InChIKeyZAORPBUXJPDVGM-YVWKXTFCSA-N
XLogP3.72
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
CID 160896351
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
CID 67022485
[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67023839
(2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid
CID 11855285
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022395
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022770
9-ethoxy-8-methoxy-6-(6-morpholin-4-yl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11669287
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
CID 162318635
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate?
The IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate (CID 142691363) is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate.
What is the SMILES notation for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate?
The canonical SMILES for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate is CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](OS(=O)(=O)CC)C[C@H]21.
What is the InChIKey of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate?
The InChIKey is ZAORPBUXJPDVGM-YVWKXTFCSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-5-31-22-12-17-18-11-16(32-33(27,28)6-2)8-9-20(18)26-24(19(17)13-21(22)29-3)15-7-10-23(30-4)25-14-15/h7,10,12-14,16,18,20H,5-6,8-9,11H2,1-4H3/t16-,18-,20-/m1/s1.
What are the key properties of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate?
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate has a molecular weight of 474.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate is sourced from PubChem (CID 142691363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).