1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one

C18H20N4O3 — CID 123813650

IUPAC1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1cnc2ccc(=O)n(CC(O)C34CCC(N)(CC3)CO4)c2c1
InChIInChI=1S/C18H20N4O3/c1-20-12-8-14-13(21-9-12)2-3-16(24)22(14)10-15(23)18-6-4-17(19,5-7-18)11-25-18/h2-3,8-9,15,23H,4-7,10-11,19H2
InChIKeyIVEVLXYCTDEBOR-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one

1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one (PubChem CID 123813650) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one
PubChem CID123813650
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1cnc2ccc(=O)n(CC(O)C34CCC(N)(CC3)CO4)c2c1
InChIInChI=1S/C18H20N4O3/c1-20-12-8-14-13(21-9-12)2-3-16(24)22(14)10-15(23)18-6-4-17(19,5-7-18)11-25-18/h2-3,8-9,15,23H,4-7,10-11,19H2
InChIKeyIVEVLXYCTDEBOR-UHFFFAOYSA-N
XLogP1.35
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one (CID 123813650) is 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one is [C-]#[N+]c1cnc2ccc(=O)n(CC(O)C34CCC(N)(CC3)CO4)c2c1.
What is the InChIKey of 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one?
The InChIKey is IVEVLXYCTDEBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-12-8-14-13(21-9-12)2-3-16(24)22(14)10-15(23)18-6-4-17(19,5-7-18)11-25-18/h2-3,8-9,15,23H,4-7,10-11,19H2.
What are the key properties of 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one?
1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one has a molecular weight of 340.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)-2-hydroxyethyl]-7-isocyano-1,5-naphthyridin-2-one is sourced from PubChem (CID 123813650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).