5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid

C18H19NO5 — CID 141150426

IUPAC5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid
SMILESO=C(O)CCC(=O)C(=O)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C18H19NO5/c20-16(7-8-17(21)22)18(23)24-12-5-6-15-14(9-12)13-4-2-1-3-11(13)10-19-15/h1-4,10,12,14-15H,5-9H2,(H,21,22)
InChIKeyKKHYRYWFCMOPAF-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.10
Rot. Bonds5

About 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid

5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid (PubChem CID 141150426) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid
PubChem CID141150426
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid
SMILESO=C(O)CCC(=O)C(=O)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C18H19NO5/c20-16(7-8-17(21)22)18(23)24-12-5-6-15-14(9-12)13-4-2-1-3-11(13)10-19-15/h1-4,10,12,14-15H,5-9H2,(H,21,22)
InChIKeyKKHYRYWFCMOPAF-UHFFFAOYSA-N
XLogP2.10
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 141121526

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid?
The IUPAC name of 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid (CID 141150426) is 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid.
What is the SMILES notation for 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid?
The canonical SMILES for 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid is O=C(O)CCC(=O)C(=O)OC1CCC2N=Cc3ccccc3C2C1.
What is the InChIKey of 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid?
The InChIKey is KKHYRYWFCMOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-16(7-8-17(21)22)18(23)24-12-5-6-15-14(9-12)13-4-2-1-3-11(13)10-19-15/h1-4,10,12,14-15H,5-9H2,(H,21,22).
What are the key properties of 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid?
5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,4a,10b-hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid is sourced from PubChem (CID 141150426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).