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

C25H26N4O9S — CID 16759731

IUPACtrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C25H26N4O9S/c1-12-19(13(2)38-27-12)39(33,34)29-16(21(30)35-4)11-25-14-9-7-8-10-15(14)28(3)20(25)17(22(31)36-5)18(23(32)37-6)26-24(25)29/h7-10,16,20H,11H2,1-6H3/t16-,20-,25-/m0/s1
InChIKeyOLZGJNKUSAEEPX-BLRRAGTOSA-N
MW558.57 g/mol
LogP1.00
Rot. Bonds5

About trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759731) has the molecular formula C25H26N4O9S and a molecular weight of 558.57 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759731
Molecular FormulaC25H26N4O9S
Molecular Weight558.57 g/mol
Exact Mass558.14
IUPAC Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C25H26N4O9S/c1-12-19(13(2)38-27-12)39(33,34)29-16(21(30)35-4)11-25-14-9-7-8-10-15(14)28(3)20(25)17(22(31)36-5)18(23(32)37-6)26-24(25)29/h7-10,16,20H,11H2,1-6H3/t16-,20-,25-/m0/s1
InChIKeyOLZGJNKUSAEEPX-BLRRAGTOSA-N
XLogP1.00
TPSA157.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 51.00
H-Bond Donors ≤ 50
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-methyl-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-methyl-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-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759731) is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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-methyl-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-methyl-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]2N(C)c3ccccc3[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-methyl-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 OLZGJNKUSAEEPX-BLRRAGTOSA-N. The full InChI is InChI=1S/C25H26N4O9S/c1-12-19(13(2)38-27-12)39(33,34)29-16(21(30)35-4)11-25-14-9-7-8-10-15(14)28(3)20(25)17(22(31)36-5)18(23(32)37-6)26-24(25)29/h7-10,16,20H,11H2,1-6H3/t16-,20-,25-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-methyl-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-methyl-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 558.57 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 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-methyl-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 16759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).