5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide

C21H27Br2N3O4 — CID 162331254

IUPAC5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
SMILESBr.Br.CCOc1cc2c(cc1OC)C(c1cnc(=O)n(C)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C21H25N3O4.2BrH/c1-4-28-19-8-14-15-7-13(25)5-6-17(15)23-20(16(14)9-18(19)27-3)12-10-22-21(26)24(2)11-12;;/h8-11,13,15,17,25H,4-7H2,1-3H3;2*1H/t13-,15-,17-;;/m1../s1
InChIKeyFBKQVBPXRHVJDS-WGKDULJBSA-N
MW545.27 g/mol
LogP3.19
Rot. Bonds4

About 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide

5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide (PubChem CID 162331254) has the molecular formula C21H27Br2N3O4 and a molecular weight of 545.27 g/mol. Its IUPAC name is 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide.

Molecular Properties

Compound Name5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
PubChem CID162331254
Molecular FormulaC21H27Br2N3O4
Molecular Weight545.27 g/mol
Exact Mass543.04
IUPAC Name5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
SMILESBr.Br.CCOc1cc2c(cc1OC)C(c1cnc(=O)n(C)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C21H25N3O4.2BrH/c1-4-28-19-8-14-15-7-13(25)5-6-17(15)23-20(16(14)9-18(19)27-3)12-10-22-21(26)24(2)11-12;;/h8-11,13,15,17,25H,4-7H2,1-3H3;2*1H/t13-,15-,17-;;/m1../s1
InChIKeyFBKQVBPXRHVJDS-WGKDULJBSA-N
XLogP3.19
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide with MolForge

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Related Compounds

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022590
(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
3-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyridin-2-one
CID 141270928
(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)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 67022553
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
9-ethoxy-8-methoxy-6-(6-morpholin-4-yl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11669287
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
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
(2R,4aR,10bR)-6-(5,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid;(2R)-2-hydroxybutanedioic acid
CID 162217035
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11855021

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide?
The IUPAC name of 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide (CID 162331254) is 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide.
What is the SMILES notation for 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide?
The canonical SMILES for 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide is Br.Br.CCOc1cc2c(cc1OC)C(c1cnc(=O)n(C)c1)=N[C@@H]1CC[C@@H](O)C[C@H]21.
What is the InChIKey of 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide?
The InChIKey is FBKQVBPXRHVJDS-WGKDULJBSA-N. The full InChI is InChI=1S/C21H25N3O4.2BrH/c1-4-28-19-8-14-15-7-13(25)5-6-17(15)23-20(16(14)9-18(19)27-3)12-10-22-21(26)24(2)11-12;;/h8-11,13,15,17,25H,4-7H2,1-3H3;2*1H/t13-,15-,17-;;/m1../s1.
What are the key properties of 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide?
5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide has a molecular weight of 545.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide is sourced from PubChem (CID 162331254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).