tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

C28H39BrN6O3Si — CID 67298770

IUPACtert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(c1c(Br)cnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CCNC1
InChIInChI=1S/C28H39BrN6O3Si/c1-18(35(20-8-9-31-14-20)27(36)38-28(2,3)4)24-22(29)15-33-26-25(24)21-12-19(13-30)32-16-23(21)34(26)17-37-10-11-39(5,6)7/h12,15-16,18,20,31H,8-11,14,17H2,1-7H3/t18?,20-/m0/s1
InChIKeyZWAKSQHQJXCCMW-IJHRGXPZSA-N
MW615.65 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 67298770) has the molecular formula C28H39BrN6O3Si and a molecular weight of 615.65 g/mol. Its IUPAC name is tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID67298770
Molecular FormulaC28H39BrN6O3Si
Molecular Weight615.65 g/mol
Exact Mass614.20
IUPAC Nametert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(c1c(Br)cnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CCNC1
InChIInChI=1S/C28H39BrN6O3Si/c1-18(35(20-8-9-31-14-20)27(36)38-28(2,3)4)24-22(29)15-33-26-25(24)21-12-19(13-30)32-16-23(21)34(26)17-37-10-11-39(5,6)7/h12,15-16,18,20,31H,8-11,14,17H2,1-7H3/t18?,20-/m0/s1
InChIKeyZWAKSQHQJXCCMW-IJHRGXPZSA-N
XLogP6.19
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 56.19
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 tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (CID 67298770) is tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is CC(c1c(Br)cnc2c1c1cc(C#N)ncc1n2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CCNC1.
What is the InChIKey of tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is ZWAKSQHQJXCCMW-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H39BrN6O3Si/c1-18(35(20-8-9-31-14-20)27(36)38-28(2,3)4)24-22(29)15-33-26-25(24)21-12-19(13-30)32-16-23(21)34(26)17-37-10-11-39(5,6)7/h12,15-16,18,20,31H,8-11,14,17H2,1-7H3/t18?,20-/m0/s1.
What are the key properties of tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 615.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]ethyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67298770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).