sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C19H15N4NaO5 — CID 67769536

IUPACsodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESN#C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+]
InChIInChI=1S/C19H16N4O5.Na/c20-8-1-2-12-13-7-9-22(19(28)21-10-3-5-11(24)6-4-10)16-14(13)23(17(16)25)15(12)18(26)27;/h1-6,13-14,16,24H,7,9H2,(H,21,28)(H,26,27);/q;+1/p-1/b2-1+;/t13?,14-,16+;/m1./s1
InChIKeyYCNAOCWZZKASOZ-SZIICYKHSA-M
MW402.34 g/mol
LogP-3.07
Rot. Bonds3

About sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67769536) has the molecular formula C19H15N4NaO5 and a molecular weight of 402.34 g/mol. Its IUPAC name is sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67769536
Molecular FormulaC19H15N4NaO5
Molecular Weight402.34 g/mol
Exact Mass402.09
IUPAC Namesodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESN#C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+]
InChIInChI=1S/C19H16N4O5.Na/c20-8-1-2-12-13-7-9-22(19(28)21-10-3-5-11(24)6-4-10)16-14(13)23(17(16)25)15(12)18(26)27;/h1-6,13-14,16,24H,7,9H2,(H,21,28)(H,26,27);/q;+1/p-1/b2-1+;/t13?,14-,16+;/m1./s1
InChIKeyYCNAOCWZZKASOZ-SZIICYKHSA-M
XLogP-3.07
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 5-3.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67769536) is sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is N#C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+].
What is the InChIKey of sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is YCNAOCWZZKASOZ-SZIICYKHSA-M. The full InChI is InChI=1S/C19H16N4O5.Na/c20-8-1-2-12-13-7-9-22(19(28)21-10-3-5-11(24)6-4-10)16-14(13)23(17(16)25)15(12)18(26)27;/h1-6,13-14,16,24H,7,9H2,(H,21,28)(H,26,27);/q;+1/p-1/b2-1+;/t13?,14-,16+;/m1./s1.
What are the key properties of sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 402.34 g/mol, XLogP of -3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67769536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).