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

C20H28N2O3S — CID 21302780

IUPACtert-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
SMILESCOc1ccc2c3c1SCCCN3[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)21-10-8-15-14(12-21)13-6-7-16(24-4)18-17(13)22(15)9-5-11-26-18/h6-7,14-15H,5,8-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyLDJAYORVIKGDIL-GJZGRUSLSA-N
MW376.52 g/mol
LogP4.10
Rot. Bonds1

About 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

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 (PubChem CID 21302780) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID21302780
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Nametert-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
SMILESCOc1ccc2c3c1SCCCN3[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)21-10-8-15-14(12-21)13-6-7-16(24-4)18-17(13)22(15)9-5-11-26-18/h6-7,14-15H,5,8-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyLDJAYORVIKGDIL-GJZGRUSLSA-N
XLogP4.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302760
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 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 (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
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 (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 (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
CID 131737695
tert-butyl (11S,16R)-3-[2-(1-hydroxyethyl)-4-methoxyphenyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 91251570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1SCCCN3[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is LDJAYORVIKGDIL-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)21-10-8-15-14(12-21)13-6-7-16(24-4)18-17(13)22(15)9-5-11-26-18/h6-7,14-15H,5,8-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.52 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21302780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).