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

C26H30Cl2N2O2S — CID 21302785

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H]2c3cc(-c4ccc(Cl)cc4Cl)cc4c3N(CCCS4)[C@H]2CC1
InChIInChI=1S/C26H30Cl2N2O2S/c1-26(2,3)32-25(31)29-10-7-19-20-13-16(18-6-5-17(27)15-21(18)28)14-23-24(20)30(9-4-12-33-23)22(19)8-11-29/h5-6,13-15,19,22H,4,7-12H2,1-3H3/t19-,22-/m0/s1
InChIKeyKLPOZMOJVXTAMH-UGKGYDQZSA-N
MW505.51 g/mol
LogP7.46
Rot. Bonds1

About 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

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 (PubChem CID 21302785) has the molecular formula C26H30Cl2N2O2S and a molecular weight of 505.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID21302785
Molecular FormulaC26H30Cl2N2O2S
Molecular Weight505.51 g/mol
Exact Mass504.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H]2c3cc(-c4ccc(Cl)cc4Cl)cc4c3N(CCCS4)[C@H]2CC1
InChIInChI=1S/C26H30Cl2N2O2S/c1-26(2,3)32-25(31)29-10-7-19-20-13-16(18-6-5-17(27)15-21(18)28)14-23-24(20)30(9-4-12-33-23)22(19)8-11-29/h5-6,13-15,19,22H,4,7-12H2,1-3H3/t19-,22-/m0/s1
InChIKeyKLPOZMOJVXTAMH-UGKGYDQZSA-N
XLogP7.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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 (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
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)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
CID 69472910
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 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@H]2c3cc(-c4ccc(Cl)cc4Cl)cc4c3N(CCCS4)[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is KLPOZMOJVXTAMH-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2S/c1-26(2,3)32-25(31)29-10-7-19-20-13-16(18-6-5-17(27)15-21(18)28)14-23-24(20)30(9-4-12-33-23)22(19)8-11-29/h5-6,13-15,19,22H,4,7-12H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.51 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21302785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).