4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one

C39H63N3O5S — CID 159822761

IUPAC4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
SMILESCC(C)(C)C(=O)NC1CCCC1.CC(C)(C)CC(=O)CCCCC1SCC2CC(=O)NC21.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H27NO2S.C13H17NO2.C10H19NO/c1-16(2,3)9-12(18)6-4-5-7-13-15-11(10-20-13)8-14(19)17-15;1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h11,13,15H,4-10H2,1-3H3,(H,17,19);4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12)
InChIKeyNMLKSPPWDRBYNG-UHFFFAOYSA-N
MW686.02 g/mol
LogP6.86
Rot. Bonds7

About 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one

4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one (PubChem CID 159822761) has the molecular formula C39H63N3O5S and a molecular weight of 686.02 g/mol. Its IUPAC name is 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
PubChem CID159822761
Molecular FormulaC39H63N3O5S
Molecular Weight686.02 g/mol
Exact Mass685.45
IUPAC Name4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
SMILESCC(C)(C)C(=O)NC1CCCC1.CC(C)(C)CC(=O)CCCCC1SCC2CC(=O)NC21.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H27NO2S.C13H17NO2.C10H19NO/c1-16(2,3)9-12(18)6-4-5-7-13-15-11(10-20-13)8-14(19)17-15;1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h11,13,15H,4-10H2,1-3H3,(H,17,19);4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12)
InChIKeyNMLKSPPWDRBYNG-UHFFFAOYSA-N
XLogP6.86
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.02
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one?
The IUPAC name of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one (CID 159822761) is 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one is CC(C)(C)C(=O)NC1CCCC1.CC(C)(C)CC(=O)CCCCC1SCC2CC(=O)NC21.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one?
The InChIKey is NMLKSPPWDRBYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S.C13H17NO2.C10H19NO/c1-16(2,3)9-12(18)6-4-5-7-13-15-11(10-20-13)8-14(19)17-15;1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h11,13,15H,4-10H2,1-3H3,(H,17,19);4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one?
4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one has a molecular weight of 686.02 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 159822761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).