benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate

C32H43N5O6Si — CID 176886388

IUPACbenzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C32H43N5O6Si/c1-33-28-20-25(21-34-14-16-35(17-15-34)32(41)43-22-24-8-6-5-7-9-24)10-11-26(28)37(31(33)40)27-12-13-29(38)36(30(27)39)23-42-18-19-44(2,3)4/h5-11,20,27H,12-19,21-23H2,1-4H3
InChIKeyMVVVMNUVDWLQRH-UHFFFAOYSA-N
MW621.81 g/mol
LogP3.80
Rot. Bonds10

About benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 176886388) has the molecular formula C32H43N5O6Si and a molecular weight of 621.81 g/mol. Its IUPAC name is benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID176886388
Molecular FormulaC32H43N5O6Si
Molecular Weight621.81 g/mol
Exact Mass621.30
IUPAC Namebenzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C32H43N5O6Si/c1-33-28-20-25(21-34-14-16-35(17-15-34)32(41)43-22-24-8-6-5-7-9-24)10-11-26(28)37(31(33)40)27-12-13-29(38)36(30(27)39)23-42-18-19-44(2,3)4/h5-11,20,27H,12-19,21-23H2,1-4H3
InChIKeyMVVVMNUVDWLQRH-UHFFFAOYSA-N
XLogP3.80
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 176886253
benzyl 4-[[1-[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161357
benzyl 4-[6-(dimethylcarbamoyl)-4-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazinan-1-yl]indol-1-yl]piperidine-1-carboxylate
CID 169195066
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
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
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 126651869
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071
5-(4-benzylpiperazine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 110687274
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate (CID 176886388) is benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc21.
What is the InChIKey of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MVVVMNUVDWLQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O6Si/c1-33-28-20-25(21-34-14-16-35(17-15-34)32(41)43-22-24-8-6-5-7-9-24)10-11-26(28)37(31(33)40)27-12-13-29(38)36(30(27)39)23-42-18-19-44(2,3)4/h5-11,20,27H,12-19,21-23H2,1-4H3.
What are the key properties of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 621.81 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176886388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).