sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C17H16N3NaO4 — CID 173280738

About sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173280738) has the molecular formula C17H16N3NaO4 and a molecular weight of 349.32 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
• PubChem CID: 173280738
• Molecular Formula: C17H16N3NaO4
• Molecular Weight: 349.32 g/mol
• Exact Mass: 349.10
• IUPAC Name: sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
• SMILES: O=CN1C[C@H]2CC(/C=C/c3ccccn3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
• InChI: InChI=1S/C17H15N3O4.Na.H/c21-9-19-8-11-7-10(4-5-12-3-1-2-6-18-12)14(17(23)24)20-13(11)15(19)16(20)22;;/h1-6,9,11,13,15H,7-8H2,(H,23,24);;/q;+1;-1/b5-4+;;/t11-,13-,15+;;/m1../s1
• InChIKey: MDSZUQSUATUHBD-LPALNFQESA-N
• XLogP: -2.38
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.32
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?

The IUPAC name of sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173280738) is sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

What is the SMILES notation for sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?

The canonical SMILES for sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is O=CN1C[C@H]2CC(/C=C/c3ccccn3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].

What is the InChIKey of sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?

The InChIKey is MDSZUQSUATUHBD-LPALNFQESA-N. The full InChI is InChI=1S/C17H15N3O4.Na.H/c21-9-19-8-11-7-10(4-5-12-3-1-2-6-18-12)14(17(23)24)20-13(11)15(19)16(20)22;;/h1-6,9,11,13,15H,7-8H2,(H,23,24);;/q;+1;-1/b5-4+;;/t11-,13-,15+;;/m1../s1.

What are the key properties of sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?

sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 349.32 g/mol, XLogP of -2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3S,6R,10R)-4-formyl-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173280738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).