1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione

C29H52N4O3S — CID 146327129

IUPAC1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)COC1CCC(CC(C)(C)N2C(=O)CC(SC(C)(C)C)C2=O)CCC2N=NN(C(C)(C)C)C21
InChIInChI=1S/C29H52N4O3S/c1-26(2,3)18-36-21-15-13-19(12-14-20-24(21)33(31-30-20)27(4,5)6)17-29(10,11)32-23(34)16-22(25(32)35)37-28(7,8)9/h19-22,24H,12-18H2,1-11H3
InChIKeyQLCMSCJNOZVSKU-UHFFFAOYSA-N
MW536.83 g/mol
LogP6.65
Rot. Bonds6

About 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione

1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione (PubChem CID 146327129) has the molecular formula C29H52N4O3S and a molecular weight of 536.83 g/mol. Its IUPAC name is 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione
PubChem CID146327129
Molecular FormulaC29H52N4O3S
Molecular Weight536.83 g/mol
Exact Mass536.38
IUPAC Name1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)COC1CCC(CC(C)(C)N2C(=O)CC(SC(C)(C)C)C2=O)CCC2N=NN(C(C)(C)C)C21
InChIInChI=1S/C29H52N4O3S/c1-26(2,3)18-36-21-15-13-19(12-14-20-24(21)33(31-30-20)27(4,5)6)17-29(10,11)32-23(34)16-22(25(32)35)37-28(7,8)9/h19-22,24H,12-18H2,1-11H3
InChIKeyQLCMSCJNOZVSKU-UHFFFAOYSA-N
XLogP6.65
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione with MolForge

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Related Compounds

3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 143369174
3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
CID 160881592
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
CID 155374910
1-tert-butyl-3-(methylsulfanylmethylsulfanyl)pyrrolidine-2,5-dione
CID 139436846
1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide
CID 159741670
CID 174135081
CID 174135081
3-tert-butylsulfanyl-5-methoxy-1-methylpyrrolidin-2-one
CID 118287894
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
1-(2,4-dimethylpentan-2-yl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 137419712
1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one
CID 129093249

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione (CID 146327129) is 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione is CC(C)(C)COC1CCC(CC(C)(C)N2C(=O)CC(SC(C)(C)C)C2=O)CCC2N=NN(C(C)(C)C)C21.
What is the InChIKey of 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The InChIKey is QLCMSCJNOZVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O3S/c1-26(2,3)18-36-21-15-13-19(12-14-20-24(21)33(31-30-20)27(4,5)6)17-29(10,11)32-23(34)16-22(25(32)35)37-28(7,8)9/h19-22,24H,12-18H2,1-11H3.
What are the key properties of 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione?
1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione has a molecular weight of 536.83 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 146327129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).