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

C28H36N2O3S — CID 22735690

IUPACtert-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
SMILESCOc1ccc(-c2cc3c4c(c2C)C2CN(C(=O)OC(C)(C)C)CCC2N4CCCS3)c(C)c1
InChIInChI=1S/C28H36N2O3S/c1-17-14-19(32-6)8-9-20(17)21-15-24-26-25(18(21)2)22-16-29(27(31)33-28(3,4)5)12-10-23(22)30(26)11-7-13-34-24/h8-9,14-15,22-23H,7,10-13,16H2,1-6H3
InChIKeyRYMLYRQWYLPQOQ-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.39
Rot. Bonds2

About 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

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 (PubChem CID 22735690) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID22735690
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Nametert-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
SMILESCOc1ccc(-c2cc3c4c(c2C)C2CN(C(=O)OC(C)(C)C)CCC2N4CCCS3)c(C)c1
InChIInChI=1S/C28H36N2O3S/c1-17-14-19(32-6)8-9-20(17)21-15-24-26-25(18(21)2)22-16-29(27(31)33-28(3,4)5)12-10-23(22)30(26)11-7-13-34-24/h8-9,14-15,22-23H,7,10-13,16H2,1-6H3
InChIKeyRYMLYRQWYLPQOQ-UHFFFAOYSA-N
XLogP6.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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)-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)-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 (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10410670
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
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
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 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3c4c(c2C)C2CN(C(=O)OC(C)(C)C)CCC2N4CCCS3)c(C)c1.
What is the InChIKey of 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?
The InChIKey is RYMLYRQWYLPQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-17-14-19(32-6)8-9-20(17)21-15-24-26-25(18(21)2)22-16-29(27(31)33-28(3,4)5)12-10-23(22)30(26)11-7-13-34-24/h8-9,14-15,22-23H,7,10-13,16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 480.67 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22735690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).