methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate

C23H31N3O6S — CID 59907145

IUPACmethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1ccc(cc1)S(=O)(=O)N2
InChIInChI=1S/C23H31N3O6S/c1-32-23(29)19-13-17-14-26(19)22(28)21(16-5-3-2-4-6-16)24-20(27)12-9-15-7-10-18(11-8-15)33(30,31)25-17/h7-8,10-11,16-17,19,21,25H,2-6,9,12-14H2,1H3,(H,24,27)/t17-,19?,21?/m1/s1
InChIKeyOSEYBJGUOPNOST-FQVISZRSSA-N
MW477.58 g/mol
LogP1.12
Rot. Bonds2

About methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate

methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate (PubChem CID 59907145) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate
PubChem CID59907145
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1ccc(cc1)S(=O)(=O)N2
InChIInChI=1S/C23H31N3O6S/c1-32-23(29)19-13-17-14-26(19)22(28)21(16-5-3-2-4-6-16)24-20(27)12-9-15-7-10-18(11-8-15)33(30,31)25-17/h7-8,10-11,16-17,19,21,25H,2-6,9,12-14H2,1H3,(H,24,27)/t17-,19?,21?/m1/s1
InChIKeyOSEYBJGUOPNOST-FQVISZRSSA-N
XLogP1.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate?
The IUPAC name of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate (CID 59907145) is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate.
What is the SMILES notation for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate?
The canonical SMILES for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate is COC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1ccc(cc1)S(=O)(=O)N2.
What is the InChIKey of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate?
The InChIKey is OSEYBJGUOPNOST-FQVISZRSSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-32-23(29)19-13-17-14-26(19)22(28)21(16-5-3-2-4-6-16)24-20(27)12-9-15-7-10-18(11-8-15)33(30,31)25-17/h7-8,10-11,16-17,19,21,25H,2-6,9,12-14H2,1H3,(H,24,27)/t17-,19?,21?/m1/s1.
What are the key properties of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate?
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate is sourced from PubChem (CID 59907145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).