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

C48H52N4O10 — CID 67022770

IUPACbis[(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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5ccc(=O)n(C)c5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21
InChIInChI=1S/C48H52N4O10/c1-7-59-41-21-31-33-19-29(11-13-37(33)49-47(35(31)23-39(41)57-5)27-9-15-43(53)51(3)25-27)61-45(55)17-18-46(56)62-30-12-14-38-34(20-30)32-22-42(60-8-2)40(58-6)24-36(32)48(50-38)28-10-16-44(54)52(4)26-28/h9-10,15-18,21-26,29-30,33-34,37-38H,7-8,11-14,19-20H2,1-6H3/b18-17+/t29-,30-,33-,34-,37-,38-/m1/s1
InChIKeyUMAPYDOJIBIKPQ-CKJBWERUSA-N
MW844.96 g/mol
LogP5.95
Rot. Bonds12

About 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

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 (PubChem CID 67022770) has the molecular formula C48H52N4O10 and a molecular weight of 844.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[(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
PubChem CID67022770
Molecular FormulaC48H52N4O10
Molecular Weight844.96 g/mol
Exact Mass844.37
IUPAC Namebis[(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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5ccc(=O)n(C)c5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21
InChIInChI=1S/C48H52N4O10/c1-7-59-41-21-31-33-19-29(11-13-37(33)49-47(35(31)23-39(41)57-5)27-9-15-43(53)51(3)25-27)61-45(55)17-18-46(56)62-30-12-14-38-34(20-30)32-22-42(60-8-2)40(58-6)24-36(32)48(50-38)28-10-16-44(54)52(4)26-28/h9-10,15-18,21-26,29-30,33-34,37-38H,7-8,11-14,19-20H2,1-6H3/b18-17+/t29-,30-,33-,34-,37-,38-/m1/s1
InChIKeyUMAPYDOJIBIKPQ-CKJBWERUSA-N
XLogP5.95
TPSA158.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)/C=C/C(=O)O[C@@H]3CC[C@H]4N=C(c5ccc(=O)n(C)c5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is UMAPYDOJIBIKPQ-CKJBWERUSA-N. The full InChI is InChI=1S/C48H52N4O10/c1-7-59-41-21-31-33-19-29(11-13-37(33)49-47(35(31)23-39(41)57-5)27-9-15-43(53)51(3)25-27)61-45(55)17-18-46(56)62-30-12-14-38-34(20-30)32-22-42(60-8-2)40(58-6)24-36(32)48(50-38)28-10-16-44(54)52(4)26-28/h9-10,15-18,21-26,29-30,33-34,37-38H,7-8,11-14,19-20H2,1-6H3/b18-17+/t29-,30-,33-,34-,37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 844.96 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).