tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate

C32H45N7O4Si — CID 58365023

IUPACtert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)N1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C32H45N7O4Si/c1-32(2,3)43-31(41)38-11-7-8-24(38)19-28(40)37-14-12-36(13-15-37)26-9-10-34-30-29(26)25-18-23(20-33)35-21-27(25)39(30)22-42-16-17-44(4,5)6/h9-10,18,21,24H,7-8,11-17,19,22H2,1-6H3/t24-/m0/s1
InChIKeyBUERQMTXIXCMLQ-DEOSSOPVSA-N
MW619.84 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 58365023) has the molecular formula C32H45N7O4Si and a molecular weight of 619.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID58365023
Molecular FormulaC32H45N7O4Si
Molecular Weight619.84 g/mol
Exact Mass619.33
IUPAC Nametert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)N1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C32H45N7O4Si/c1-32(2,3)43-31(41)38-11-7-8-24(38)19-28(40)37-14-12-36(13-15-37)26-9-10-34-30-29(26)25-18-23(20-33)35-21-27(25)39(30)22-42-16-17-44(4,5)6/h9-10,18,21,24H,7-8,11-17,19,22H2,1-6H3/t24-/m0/s1
InChIKeyBUERQMTXIXCMLQ-DEOSSOPVSA-N
XLogP5.21
TPSA116.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 55.21
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'}

Analyze tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

13-piperidin-1-yl-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365210
13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365043
tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
CID 58364941
13-chloro-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58266668
[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl] N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 67248963
tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90420501
13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250548
tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 165156421
tert-butyl (2S)-2-[5-piperidin-4-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611340
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 58365023) is tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)N1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is BUERQMTXIXCMLQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H45N7O4Si/c1-32(2,3)43-31(41)38-11-7-8-24(38)19-28(40)37-14-12-36(13-15-37)26-9-10-34-30-29(26)25-18-23(20-33)35-21-27(25)39(30)22-42-16-17-44(4,5)6/h9-10,18,21,24H,7-8,11-17,19,22H2,1-6H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 619.84 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58365023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).