tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate

C28H39BrN6O3Si — CID 58365177

IUPACtert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1CCN(c2c(Br)cnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1
InChIInChI=1S/C28H39BrN6O3Si/c1-8-34(27(36)38-28(2,3)4)20-9-10-33(17-20)25-22(29)15-32-26-24(25)21-13-19(14-30)31-16-23(21)35(26)18-37-11-12-39(5,6)7/h13,15-16,20H,8-12,17-18H2,1-7H3/t20-/m0/s1
InChIKeyJXOYGTUGTVRZOJ-FQEVSTJZSA-N
MW615.65 g/mol
LogP6.37
Rot. Bonds8

About tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate

tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate (PubChem CID 58365177) has the molecular formula C28H39BrN6O3Si and a molecular weight of 615.65 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate
PubChem CID58365177
Molecular FormulaC28H39BrN6O3Si
Molecular Weight615.65 g/mol
Exact Mass614.20
IUPAC Nametert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1CCN(c2c(Br)cnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1
InChIInChI=1S/C28H39BrN6O3Si/c1-8-34(27(36)38-28(2,3)4)20-9-10-33(17-20)25-22(29)15-32-26-24(25)21-13-19(14-30)31-16-23(21)35(26)18-37-11-12-39(5,6)7/h13,15-16,20H,8-12,17-18H2,1-7H3/t20-/m0/s1
InChIKeyJXOYGTUGTVRZOJ-FQEVSTJZSA-N
XLogP6.37
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate (CID 58365177) is tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate is CCN(C(=O)OC(C)(C)C)[C@H]1CCN(c2c(Br)cnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate?
The InChIKey is JXOYGTUGTVRZOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39BrN6O3Si/c1-8-34(27(36)38-28(2,3)4)20-9-10-33(17-20)25-22(29)15-32-26-24(25)21-13-19(14-30)31-16-23(21)35(26)18-37-11-12-39(5,6)7/h13,15-16,20H,8-12,17-18H2,1-7H3/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate?
tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate has a molecular weight of 615.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[12-bromo-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-ethylcarbamate is sourced from PubChem (CID 58365177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).