[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

C24H32N6O3Si — CID 67248963

IUPAC[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
SMILESCCN(C(=O)Oc1ccnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)C1CCNC1
InChIInChI=1S/C24H32N6O3Si/c1-5-29(18-6-8-26-14-18)24(31)33-21-7-9-27-23-22(21)19-12-17(13-25)28-15-20(19)30(23)16-32-10-11-34(2,3)4/h7,9,12,15,18,26H,5-6,8,10-11,14,16H2,1-4H3
InChIKeyRKXYFMXLPOTZIQ-UHFFFAOYSA-N
MW480.65 g/mol
LogP3.95
Rot. Bonds8

About [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

[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 (PubChem CID 67248963) has the molecular formula C24H32N6O3Si and a molecular weight of 480.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67248963
Molecular FormulaC24H32N6O3Si
Molecular Weight480.65 g/mol
Exact Mass480.23
IUPAC Name[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
SMILESCCN(C(=O)Oc1ccnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)C1CCNC1
InChIInChI=1S/C24H32N6O3Si/c1-5-29(18-6-8-26-14-18)24(31)33-21-7-9-27-23-22(21)19-12-17(13-25)28-15-20(19)30(23)16-32-10-11-34(2,3)4/h7,9,12,15,18,26H,5-6,8,10-11,14,16H2,1-4H3
InChIKeyRKXYFMXLPOTZIQ-UHFFFAOYSA-N
XLogP3.95
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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 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-[(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 (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
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
1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
CID 67386331
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]pyridine-2-carbonitrile
CID 169097833
1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385496
13-[[(2R)-morpholin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250247
ethyl N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 60805526
4-[propyl(pyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 55205925
2-ethoxy-N-ethyl-N-pyrrolidin-3-ylbenzamide
CID 55026177

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(C(=O)Oc1ccnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)C1CCNC1.
What is the InChIKey of [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?
The InChIKey is RKXYFMXLPOTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3Si/c1-5-29(18-6-8-26-14-18)24(31)33-21-7-9-27-23-22(21)19-12-17(13-25)28-15-20(19)30(23)16-32-10-11-34(2,3)4/h7,9,12,15,18,26H,5-6,8,10-11,14,16H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 480.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67248963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).