(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C22H21N3O5 — CID 59952936

IUPAC(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccccc4)C3=O)=C(C(=O)O)N3C(=O)C1[C@@H]23
InChIInChI=1S/C22H21N3O5/c1-12(26)24-11-15-10-14(18(22(29)30)25-17(15)19(24)21(25)28)9-13-7-8-23(20(13)27)16-5-3-2-4-6-16/h2-6,9,15,17,19H,7-8,10-11H2,1H3,(H,29,30)/b13-9+/t15?,17-,19?/m1/s1
InChIKeyWAQCAVPFNOKDMB-MMRNIKSGSA-N
MW407.43 g/mol
LogP1.15
Rot. Bonds3

About (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 59952936) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID59952936
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccccc4)C3=O)=C(C(=O)O)N3C(=O)C1[C@@H]23
InChIInChI=1S/C22H21N3O5/c1-12(26)24-11-15-10-14(18(22(29)30)25-17(15)19(24)21(25)28)9-13-7-8-23(20(13)27)16-5-3-2-4-6-16/h2-6,9,15,17,19H,7-8,10-11H2,1H3,(H,29,30)/b13-9+/t15?,17-,19?/m1/s1
InChIKeyWAQCAVPFNOKDMB-MMRNIKSGSA-N
XLogP1.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215932
(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
CID 59952929
(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70218481
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
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215919
(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
CID 14611436
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
CID 67769260
(1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
CID 70215999
(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769348
3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142640456
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

Frequently Asked Questions

What is the IUPAC name of (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 59952936) is (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CC(=O)N1CC2CC(/C=C3\CCN(c4ccccc4)C3=O)=C(C(=O)O)N3C(=O)C1[C@@H]23.
What is the InChIKey of (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is WAQCAVPFNOKDMB-MMRNIKSGSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-12(26)24-11-15-10-14(18(22(29)30)25-17(15)19(24)21(25)28)9-13-7-8-23(20(13)27)16-5-3-2-4-6-16/h2-6,9,15,17,19H,7-8,10-11H2,1H3,(H,29,30)/b13-9+/t15?,17-,19?/m1/s1.
What are the key properties of (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-acetyl-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 59952936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).