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

C26H28N4O10S — CID 16759820

IUPACtrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C26H28N4O10S/c1-12-20(13(2)40-28-12)41(34,35)30-17(22(31)37-5)11-26-15-10-14(36-4)8-9-16(15)29(3)21(26)18(23(32)38-6)19(24(33)39-7)27-25(26)30/h8-10,17,21H,11H2,1-7H3/t17-,21-,26-/m0/s1
InChIKeyTWTQINGPMKYPEJ-CWVVSJDFSA-N
MW588.60 g/mol
LogP1.00
Rot. Bonds6

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

trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759820) has the molecular formula C26H28N4O10S and a molecular weight of 588.60 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759820
Molecular FormulaC26H28N4O10S
Molecular Weight588.60 g/mol
Exact Mass588.15
IUPAC Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C26H28N4O10S/c1-12-20(13(2)40-28-12)41(34,35)30-17(22(31)37-5)11-26-15-10-14(36-4)8-9-16(15)29(3)21(26)18(23(32)38-6)19(24(33)39-7)27-25(26)30/h8-10,17,21H,11H2,1-7H3/t17-,21-,26-/m0/s1
InChIKeyTWTQINGPMKYPEJ-CWVVSJDFSA-N
XLogP1.00
TPSA167.14 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate (CID 16759820) is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-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]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[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]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is TWTQINGPMKYPEJ-CWVVSJDFSA-N. The full InChI is InChI=1S/C26H28N4O10S/c1-12-20(13(2)40-28-12)41(34,35)30-17(22(31)37-5)11-26-15-10-14(36-4)8-9-16(15)29(3)21(26)18(23(32)38-6)19(24(33)39-7)27-25(26)30/h8-10,17,21H,11H2,1-7H3/t17-,21-,26-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 588.60 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 13 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]-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 16759820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).