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

C24H28N2O4 — CID 165428270

IUPAC5-[(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
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3c(C)cc(=O)oc3C)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-11-21(28)30-17(2)22(16)23(29)26-13-20-12-25(18(3)27)14-24(20,15-26)10-9-19-7-5-4-6-8-19/h4-8,11,20H,9-10,12-15H2,1-3H3/t20-,24+/m1/s1
InChIKeyFUXUYIUWMCJACF-YKSBVNFPSA-N
MW408.50 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 165428270) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID165428270
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name5-[(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
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3c(C)cc(=O)oc3C)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-11-21(28)30-17(2)22(16)23(29)26-13-20-12-25(18(3)27)14-24(20,15-26)10-9-19-7-5-4-6-8-19/h4-8,11,20H,9-10,12-15H2,1-3H3/t20-,24+/m1/s1
InChIKeyFUXUYIUWMCJACF-YKSBVNFPSA-N
XLogP2.81
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H]2CN(C(=O)c3c(C)cc(=O)oc3C)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is FUXUYIUWMCJACF-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-11-21(28)30-17(2)22(16)23(29)26-13-20-12-25(18(3)27)14-24(20,15-26)10-9-19-7-5-4-6-8-19/h4-8,11,20H,9-10,12-15H2,1-3H3/t20-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165428270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).