4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C24H31N3O3 — CID 170506491

IUPAC4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCC(=O)N1C[C@@H]2CN(Cc3cc(=O)n4c5c(cccc35)CCC4)C[C@]2(CO)C1
InChIInChI=1S/C24H31N3O3/c1-2-5-21(29)26-13-19-12-25(14-24(19,15-26)16-28)11-18-10-22(30)27-9-4-7-17-6-3-8-20(18)23(17)27/h3,6,8,10,19,28H,2,4-5,7,9,11-16H2,1H3/t19-,24+/m0/s1
InChIKeyAWZBHTOSSPUJBJ-YADARESESA-N
MW409.53 g/mol
LogP2.00
Rot. Bonds5

About 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 170506491) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID170506491
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCC(=O)N1C[C@@H]2CN(Cc3cc(=O)n4c5c(cccc35)CCC4)C[C@]2(CO)C1
InChIInChI=1S/C24H31N3O3/c1-2-5-21(29)26-13-19-12-25(14-24(19,15-26)16-28)11-18-10-22(30)27-9-4-7-17-6-3-8-20(18)23(17)27/h3,6,8,10,19,28H,2,4-5,7,9,11-16H2,1H3/t19-,24+/m0/s1
InChIKeyAWZBHTOSSPUJBJ-YADARESESA-N
XLogP2.00
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 170506491) is 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CCCC(=O)N1C[C@@H]2CN(Cc3cc(=O)n4c5c(cccc35)CCC4)C[C@]2(CO)C1.
What is the InChIKey of 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is AWZBHTOSSPUJBJ-YADARESESA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-5-21(29)26-13-19-12-25(14-24(19,15-26)16-28)11-18-10-22(30)27-9-4-7-17-6-3-8-20(18)23(17)27/h3,6,8,10,19,28H,2,4-5,7,9,11-16H2,1H3/t19-,24+/m0/s1.
What are the key properties of 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 170506491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).