3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

C21H28N4O6Si — CID 176886421

IUPAC3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c([N+](=O)[O-])ccc42)CCC3)C1=O
InChIInChI=1S/C21H28N4O6Si/c1-32(2,3)12-11-31-13-23-18(26)9-8-17(20(23)27)24-16-7-6-15(25(29)30)14-5-4-10-22(19(14)16)21(24)28/h6-7,17H,4-5,8-13H2,1-3H3
InChIKeyDDSDKOSMOSZIMJ-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.66
Rot. Bonds7

About 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (PubChem CID 176886421) has the molecular formula C21H28N4O6Si and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
PubChem CID176886421
Molecular FormulaC21H28N4O6Si
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c([N+](=O)[O-])ccc42)CCC3)C1=O
InChIInChI=1S/C21H28N4O6Si/c1-32(2,3)12-11-31-13-23-18(26)9-8-17(20(23)27)24-16-7-6-15(25(29)30)14-5-4-10-22(19(14)16)21(24)28/h6-7,17H,4-5,8-13H2,1-3H3
InChIKeyDDSDKOSMOSZIMJ-UHFFFAOYSA-N
XLogP2.66
TPSA116.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[methyl(piperidin-4-yl)amino]-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 176886294
1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 176886253
tert-butyl (3R)-3-(chloromethyl)-4-[[3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]methyl]piperazine-1-carboxylate
CID 178173827
tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate
CID 176886457
(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate
CID 176886550
benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate
CID 176886388
3-(4-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168874537
3-[6-[(3R,4S)-4-methyloxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 153312981
3-(2-methylidenebutylamino)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 174035651
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
tert-butyl (2R,3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-methylpiperidine-1-carboxylate
CID 166154183
3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168960538

Frequently Asked Questions

What is the IUPAC name of 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The IUPAC name of 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (CID 176886421) is 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is C[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c([N+](=O)[O-])ccc42)CCC3)C1=O.
What is the InChIKey of 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The InChIKey is DDSDKOSMOSZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6Si/c1-32(2,3)12-11-31-13-23-18(26)9-8-17(20(23)27)24-16-7-6-15(25(29)30)14-5-4-10-22(19(14)16)21(24)28/h6-7,17H,4-5,8-13H2,1-3H3.
What are the key properties of 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione has a molecular weight of 460.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is sourced from PubChem (CID 176886421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).