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

C31H47ClN6O6Si — CID 178173827

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c4c2NCCn4c(=O)n3C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)[C@@H](CCl)C1
InChIInChI=1S/C31H47ClN6O6Si/c1-31(2,3)44-30(42)35-14-13-34(22(17-32)19-35)18-21-7-8-23-27-26(21)33-11-12-36(27)29(41)38(23)24-9-10-25(39)37(28(24)40)20-43-15-16-45(4,5)6/h7-8,22,24,33H,9-20H2,1-6H3/t22-,24?/m0/s1
InChIKeyYXHKHIOBZWFTQE-OWJIYDKWSA-N
MW663.29 g/mol
LogP3.89
Rot. Bonds9

About 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

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 (PubChem CID 178173827) has the molecular formula C31H47ClN6O6Si and a molecular weight of 663.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178173827
Molecular FormulaC31H47ClN6O6Si
Molecular Weight663.29 g/mol
Exact Mass662.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c4c2NCCn4c(=O)n3C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)[C@@H](CCl)C1
InChIInChI=1S/C31H47ClN6O6Si/c1-31(2,3)44-30(42)35-14-13-34(22(17-32)19-35)18-21-7-8-23-27-26(21)33-11-12-36(27)29(41)38(23)24-9-10-25(39)37(28(24)40)20-43-15-16-45(4,5)6/h7-8,22,24,33H,9-20H2,1-6H3/t22-,24?/m0/s1
InChIKeyYXHKHIOBZWFTQE-OWJIYDKWSA-N
XLogP3.89
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-(14-oxospiro[1,4,13-triazatetracyclo[7.5.2.04,16.012,15]hexadeca-9(16),10,12(15)-triene-6,4'-piperidine]-13-yl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 178173807
tert-butyl (3R,4R)-3-[[2-[(3R)-2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-4-methylpiperidine-1-carboxylate
CID 175844431
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
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 (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
CID 166154226
1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 176886253
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 153312965
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(Cc2ccc3c4c2NCCn4c(=O)n3C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)[C@@H](CCl)C1.
What is the InChIKey of 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?
The InChIKey is YXHKHIOBZWFTQE-OWJIYDKWSA-N. The full InChI is InChI=1S/C31H47ClN6O6Si/c1-31(2,3)44-30(42)35-14-13-34(22(17-32)19-35)18-21-7-8-23-27-26(21)33-11-12-36(27)29(41)38(23)24-9-10-25(39)37(28(24)40)20-43-15-16-45(4,5)6/h7-8,22,24,33H,9-20H2,1-6H3/t22-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 663.29 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178173827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).