3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one

C23H28N4O3 — CID 165425532

IUPAC3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CCc3ccc(=O)[nH]n3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C23H28N4O3/c1-17(28)26-13-19-14-27(22(30)10-8-20-7-9-21(29)25-24-20)16-23(19,15-26)12-11-18-5-3-2-4-6-18/h2-7,9,19H,8,10-16H2,1H3,(H,25,29)/t19-,23+/m1/s1
InChIKeyVGPWRWSGNOFASX-XXBNENTESA-N
MW408.50 g/mol
LogP1.64
Rot. Bonds6

About 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one

3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one (PubChem CID 165425532) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
PubChem CID165425532
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CCc3ccc(=O)[nH]n3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C23H28N4O3/c1-17(28)26-13-19-14-27(22(30)10-8-20-7-9-21(29)25-24-20)16-23(19,15-26)12-11-18-5-3-2-4-6-18/h2-7,9,19H,8,10-16H2,1H3,(H,25,29)/t19-,23+/m1/s1
InChIKeyVGPWRWSGNOFASX-XXBNENTESA-N
XLogP1.64
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 165424965
3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 166616853
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
3-[3-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 164698532
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26215607
N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 137339113
3-[2-[2-ethyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137334973
N-cyclohexyl-3a-(2-phenylethyl)-2-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 138807668

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one (CID 165425532) is 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one is CC(=O)N1C[C@@H]2CN(C(=O)CCc3ccc(=O)[nH]n3)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The InChIKey is VGPWRWSGNOFASX-XXBNENTESA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17(28)26-13-19-14-27(22(30)10-8-20-7-9-21(29)25-24-20)16-23(19,15-26)12-11-18-5-3-2-4-6-18/h2-7,9,19H,8,10-16H2,1H3,(H,25,29)/t19-,23+/m1/s1.
What are the key properties of 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one?
3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one has a molecular weight of 408.50 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one is sourced from PubChem (CID 165425532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).