sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

C22H20N3NaO6 — CID 59952894

IUPACsodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccc(O)cc4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23.[Na+]
InChIInChI=1S/C22H21N3O6.Na/c1-11(26)24-10-14-9-13(18(22(30)31)25-17(14)19(24)21(25)29)8-12-6-7-23(20(12)28)15-2-4-16(27)5-3-15;/h2-5,8,14,17,19,27H,6-7,9-10H2,1H3,(H,30,31);/q;+1/p-1/b12-8+;/t14?,17-,19?;/m1./s1
InChIKeyCBIQMBJFWYAONV-XSGWHDQZSA-M
MW445.41 g/mol
LogP-3.48
Rot. Bonds3

About sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (PubChem CID 59952894) has the molecular formula C22H20N3NaO6 and a molecular weight of 445.41 g/mol. Its IUPAC name is sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.

Molecular Properties

Compound Namesodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
PubChem CID59952894
Molecular FormulaC22H20N3NaO6
Molecular Weight445.41 g/mol
Exact Mass445.12
IUPAC Namesodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccc(O)cc4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23.[Na+]
InChIInChI=1S/C22H21N3O6.Na/c1-11(26)24-10-14-9-13(18(22(30)31)25-17(14)19(24)21(25)29)8-12-6-7-23(20(12)28)15-2-4-16(27)5-3-15;/h2-5,8,14,17,19,27H,6-7,9-10H2,1H3,(H,30,31);/q;+1/p-1/b12-8+;/t14?,17-,19?;/m1./s1
InChIKeyCBIQMBJFWYAONV-XSGWHDQZSA-M
XLogP-3.48
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The IUPAC name of sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (CID 59952894) is sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.
What is the SMILES notation for sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The canonical SMILES for sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is CC(=O)N1CC2CC(/C=C3\CCN(c4ccc(O)cc4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23.[Na+].
What is the InChIKey of sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The InChIKey is CBIQMBJFWYAONV-XSGWHDQZSA-M. The full InChI is InChI=1S/C22H21N3O6.Na/c1-11(26)24-10-14-9-13(18(22(30)31)25-17(14)19(24)21(25)29)8-12-6-7-23(20(12)28)15-2-4-16(27)5-3-15;/h2-5,8,14,17,19,27H,6-7,9-10H2,1H3,(H,30,31);/q;+1/p-1/b12-8+;/t14?,17-,19?;/m1./s1.
What are the key properties of sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate has a molecular weight of 445.41 g/mol, XLogP of -3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (10R)-4-acetyl-8-[(E)-[1-(4-hydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is sourced from PubChem (CID 59952894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).