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

C22H29N5OSi — CID 58365210

IUPAC13-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
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CCCCC3)ccnc21
InChIInChI=1S/C22H29N5OSi/c1-29(2,3)12-11-28-16-27-20-15-25-17(14-23)13-18(20)21-19(7-8-24-22(21)27)26-9-5-4-6-10-26/h7-8,13,15H,4-6,9-12,16H2,1-3H3
InChIKeyDTVAEMLHNBMRJR-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.76
Rot. Bonds6

About 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

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 (PubChem CID 58365210) has the molecular formula C22H29N5OSi and a molecular weight of 407.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID58365210
Molecular FormulaC22H29N5OSi
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name13-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
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CCCCC3)ccnc21
InChIInChI=1S/C22H29N5OSi/c1-29(2,3)12-11-28-16-27-20-15-25-17(14-23)13-18(20)21-19(7-8-24-22(21)27)26-9-5-4-6-10-26/h7-8,13,15H,4-6,9-12,16H2,1-3H3
InChIKeyDTVAEMLHNBMRJR-UHFFFAOYSA-N
XLogP4.76
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
[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
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]pyridine-2-carbonitrile
CID 169097833
O-[8-[[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
CID 58266558
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
2-[[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142530221
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825139
tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
2-[[4-chloro-2-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 162760836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CCCCC3)ccnc21.
What is the InChIKey of 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?
The InChIKey is DTVAEMLHNBMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OSi/c1-29(2,3)12-11-28-16-27-20-15-25-17(14-23)13-18(20)21-19(7-8-24-22(21)27)26-9-5-4-6-10-26/h7-8,13,15H,4-6,9-12,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 407.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58365210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).