tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C25H36N2O2S — CID 21302760

IUPACtert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(C3CCCCC3)cc3c1N2CCCS3
InChIInChI=1S/C25H36N2O2S/c1-25(2,3)29-24(28)26-12-10-21-20(16-26)19-14-18(17-8-5-4-6-9-17)15-22-23(19)27(21)11-7-13-30-22/h14-15,17,20-21H,4-13,16H2,1-3H3/t20-,21-/m0/s1
InChIKeySSARONRLMARVQP-SFTDATJTSA-N
MW428.64 g/mol
LogP6.14
Rot. Bonds1

About tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302760) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302760
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Nametert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(C3CCCCC3)cc3c1N2CCCS3
InChIInChI=1S/C25H36N2O2S/c1-25(2,3)29-24(28)26-12-10-21-20(16-26)19-14-18(17-8-5-4-6-9-17)15-22-23(19)27(21)11-7-13-30-22/h14-15,17,20-21H,4-13,16H2,1-3H3/t20-,21-/m0/s1
InChIKeySSARONRLMARVQP-SFTDATJTSA-N
XLogP6.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate with MolForge

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Related Compounds

tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302756
tert-butyl (11S,16R)-3-phenylsulfanyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302772
tert-butyl (11S,16R)-4-methoxy-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302780
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl 3-(4-methoxy-2-methylphenyl)-2-methyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 22735690
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (11S,16R)-3-amino-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586437
tert-butyl (11S,16R)-3-bromo-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586435
tert-butyl (10R,15S)-7-bromo-4,4-dioxo-4λ6-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302666
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl (11S,16R)-3-(2-methylphenyl)-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302706
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10275283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302760) is tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(C3CCCCC3)cc3c1N2CCCS3.
What is the InChIKey of tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is SSARONRLMARVQP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-25(2,3)29-24(28)26-12-10-21-20(16-26)19-14-18(17-8-5-4-6-9-17)15-22-23(19)27(21)11-7-13-30-22/h14-15,17,20-21H,4-13,16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 428.64 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 21302760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).