7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile

C30H44N6O5SSi — CID 171536701

IUPAC7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCCCCn1c(=O)n(C2CCC3(CC2)CC(N2C(=O)N(COCC[Si](C)(C)C)C(=O)C2(C)C)C3)c(=O)c2c(C#N)snc21
InChIInChI=1S/C30H44N6O5SSi/c1-7-8-13-33-24-23(22(18-31)42-32-24)25(37)35(27(33)39)20-9-11-30(12-10-20)16-21(17-30)36-28(40)34(26(38)29(36,2)3)19-41-14-15-43(4,5)6/h20-21H,7-17,19H2,1-6H3
InChIKeyXCFLODKBGVDIHF-UHFFFAOYSA-N
MW628.87 g/mol
LogP4.91
Rot. Bonds10

About 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile

7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 171536701) has the molecular formula C30H44N6O5SSi and a molecular weight of 628.87 g/mol. Its IUPAC name is 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID171536701
Molecular FormulaC30H44N6O5SSi
Molecular Weight628.87 g/mol
Exact Mass628.29
IUPAC Name7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCCCCn1c(=O)n(C2CCC3(CC2)CC(N2C(=O)N(COCC[Si](C)(C)C)C(=O)C2(C)C)C3)c(=O)c2c(C#N)snc21
InChIInChI=1S/C30H44N6O5SSi/c1-7-8-13-33-24-23(22(18-31)42-32-24)25(37)35(27(33)39)20-9-11-30(12-10-20)16-21(17-30)36-28(40)34(26(38)29(36,2)3)19-41-14-15-43(4,5)6/h20-21H,7-17,19H2,1-6H3
InChIKeyXCFLODKBGVDIHF-UHFFFAOYSA-N
XLogP4.91
TPSA130.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.87
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile (CID 171536701) is 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile is CCCCn1c(=O)n(C2CCC3(CC2)CC(N2C(=O)N(COCC[Si](C)(C)C)C(=O)C2(C)C)C3)c(=O)c2c(C#N)snc21.
What is the InChIKey of 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is XCFLODKBGVDIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5SSi/c1-7-8-13-33-24-23(22(18-31)42-32-24)25(37)35(27(33)39)20-9-11-30(12-10-20)16-21(17-30)36-28(40)34(26(38)29(36,2)3)19-41-14-15-43(4,5)6/h20-21H,7-17,19H2,1-6H3.
What are the key properties of 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile?
7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 628.87 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-5-[2-[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]spiro[3.5]nonan-7-yl]-4,6-dioxo-[1,2]thiazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171536701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).