2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde

C17H15N3O6 — CID 101008202

IUPAC2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
SMILESO=Cc1cn(CCO)c(=O)c2cc3c(=O)n(CCO)cc(C=O)c3nc12
InChIInChI=1S/C17H15N3O6/c21-3-1-19-6-10(8-23)14-12(16(19)25)5-13-15(18-14)11(9-24)7-20(2-4-22)17(13)26/h5-9,21-22H,1-4H2
InChIKeyGXSZDFOMGJLTOV-UHFFFAOYSA-N
MW357.32 g/mol
LogP-0.68
Rot. Bonds6

About 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde

2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde (PubChem CID 101008202) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde.

Molecular Properties

Compound Name2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
PubChem CID101008202
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
SMILESO=Cc1cn(CCO)c(=O)c2cc3c(=O)n(CCO)cc(C=O)c3nc12
InChIInChI=1S/C17H15N3O6/c21-3-1-19-6-10(8-23)14-12(16(19)25)5-13-15(18-14)11(9-24)7-20(2-4-22)17(13)26/h5-9,21-22H,1-4H2
InChIKeyGXSZDFOMGJLTOV-UHFFFAOYSA-N
XLogP-0.68
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The IUPAC name of 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde (CID 101008202) is 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde.
What is the SMILES notation for 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The canonical SMILES for 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde is O=Cc1cn(CCO)c(=O)c2cc3c(=O)n(CCO)cc(C=O)c3nc12.
What is the InChIKey of 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The InChIKey is GXSZDFOMGJLTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-3-1-19-6-10(8-23)14-12(16(19)25)5-13-15(18-14)11(9-24)7-20(2-4-22)17(13)26/h5-9,21-22H,1-4H2.
What are the key properties of 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde has a molecular weight of 357.32 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2-hydroxyethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde is sourced from PubChem (CID 101008202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).