(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

C25H29N3O8 — CID 11855024

IUPAC(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
SMILESCCOc1cc2c(cc1OC)C(c1cnccn1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C20H23N3O3.C5H6O5/c1-3-26-19-9-13-14-8-12(24)4-5-16(14)23-20(15(13)10-18(19)25-2)17-11-21-6-7-22-17;6-3(5(9)10)1-2-4(7)8/h6-7,9-12,14,16,24H,3-5,8H2,1-2H3;1-2H2,(H,7,8)(H,9,10)/t12-,14-,16-;/m1./s1
InChIKeyIJYCDNOGIMJZLD-SWIBHXKKSA-N
MW499.52 g/mol
LogP2.24
Rot. Bonds8

About (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (PubChem CID 11855024) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

Molecular Properties

Compound Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
PubChem CID11855024
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
SMILESCCOc1cc2c(cc1OC)C(c1cnccn1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C20H23N3O3.C5H6O5/c1-3-26-19-9-13-14-8-12(24)4-5-16(14)23-20(15(13)10-18(19)25-2)17-11-21-6-7-22-17;6-3(5(9)10)1-2-4(7)8/h6-7,9-12,14,16,24H,3-5,8H2,1-2H3;1-2H2,(H,7,8)(H,9,10)/t12-,14-,16-;/m1./s1
InChIKeyIJYCDNOGIMJZLD-SWIBHXKKSA-N
XLogP2.24
TPSA168.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid with MolForge

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Related Compounds

(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11854770
(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
(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
CID 67445133
(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid
CID 67022638
6-(2,6-dimethoxypyrimidin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11654535
(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
(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)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid
CID 11853493
(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)-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)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
CID 160896351

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (CID 11855024) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.
What is the SMILES notation for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is CCOc1cc2c(cc1OC)C(c1cnccn1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The InChIKey is IJYCDNOGIMJZLD-SWIBHXKKSA-N. The full InChI is InChI=1S/C20H23N3O3.C5H6O5/c1-3-26-19-9-13-14-8-12(24)4-5-16(14)23-20(15(13)10-18(19)25-2)17-11-21-6-7-22-17;6-3(5(9)10)1-2-4(7)8/h6-7,9-12,14,16,24H,3-5,8H2,1-2H3;1-2H2,(H,7,8)(H,9,10)/t12-,14-,16-;/m1./s1.
What are the key properties of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid has a molecular weight of 499.52 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is sourced from PubChem (CID 11855024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).