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

C18H18N3NaO4 — CID 173280827

IUPACsodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(/C=C/c3ccncc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C18H17N3O4.Na.H/c1-10(22)20-9-13-8-12(3-2-11-4-6-19-7-5-11)15(18(24)25)21-14(13)16(20)17(21)23;;/h2-7,13-14,16H,8-9H2,1H3,(H,24,25);;/q;+1;-1/b3-2+;;/t13-,14-,16+;;/m1../s1
InChIKeyIFZNNTRMBDPJCG-LQNMWLPDSA-N
MW363.35 g/mol
LogP-1.99
Rot. Bonds3

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

sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173280827) has the molecular formula C18H18N3NaO4 and a molecular weight of 363.35 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173280827
Molecular FormulaC18H18N3NaO4
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Namesodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(/C=C/c3ccncc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C18H17N3O4.Na.H/c1-10(22)20-9-13-8-12(3-2-11-4-6-19-7-5-11)15(18(24)25)21-14(13)16(20)17(21)23;;/h2-7,13-14,16H,8-9H2,1H3,(H,24,25);;/q;+1;-1/b3-2+;;/t13-,14-,16+;;/m1../s1
InChIKeyIFZNNTRMBDPJCG-LQNMWLPDSA-N
XLogP-1.99
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-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-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173280827) is sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-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-acetyl-2-oxo-8-[(E)-2-pyridin-4-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-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is CC(=O)N1C[C@H]2CC(/C=C/c3ccncc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is IFZNNTRMBDPJCG-LQNMWLPDSA-N. The full InChI is InChI=1S/C18H17N3O4.Na.H/c1-10(22)20-9-13-8-12(3-2-11-4-6-19-7-5-11)15(18(24)25)21-14(13)16(20)17(21)23;;/h2-7,13-14,16H,8-9H2,1H3,(H,24,25);;/q;+1;-1/b3-2+;;/t13-,14-,16+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 363.35 g/mol, XLogP of -1.99, 3 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-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173280827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).