trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C24H24N4O9S — CID 16759811

IUPACtrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C24H24N4O9S/c1-11-18(12(2)37-27-11)38(32,33)28-15(20(29)34-3)10-24-13-8-6-7-9-14(13)25-19(24)16(21(30)35-4)17(22(31)36-5)26-23(24)28/h6-9,15,19,25H,10H2,1-5H3/t15-,19-,24-/m0/s1
InChIKeyKWCUCEAEAOXTKJ-KFSOKAEPSA-N
MW544.54 g/mol
LogP0.97
Rot. Bonds5

About trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759811) has the molecular formula C24H24N4O9S and a molecular weight of 544.54 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759811
Molecular FormulaC24H24N4O9S
Molecular Weight544.54 g/mol
Exact Mass544.13
IUPAC Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C24H24N4O9S/c1-11-18(12(2)37-27-11)38(32,33)28-15(20(29)34-3)10-24-13-8-6-7-9-14(13)25-19(24)16(21(30)35-4)17(22(31)36-5)26-23(24)28/h6-9,15,19,25H,10H2,1-5H3/t15-,19-,24-/m0/s1
InChIKeyKWCUCEAEAOXTKJ-KFSOKAEPSA-N
XLogP0.97
TPSA166.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759811) is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1.
What is the InChIKey of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is KWCUCEAEAOXTKJ-KFSOKAEPSA-N. The full InChI is InChI=1S/C24H24N4O9S/c1-11-18(12(2)37-27-11)38(32,33)28-15(20(29)34-3)10-24-13-8-6-7-9-14(13)25-19(24)16(21(30)35-4)17(22(31)36-5)26-23(24)28/h6-9,15,19,25H,10H2,1-5H3/t15-,19-,24-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 544.54 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 16759811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).