10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C36H34F3N3O8S — CID 53315928

IUPAC10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2C)C3=N1
InChIInChI=1S/C36H34F3N3O8S/c1-5-49-32(44)28-29(33(45)50-6-2)40-34-35(19-26(31(43)48-4)42(34)51(46,47)27-14-10-7-11-21(27)3)24-12-8-9-13-25(24)41(30(28)35)20-22-15-17-23(18-16-22)36(37,38)39/h7-18,26,30H,5-6,19-20H2,1-4H3/t26-,30?,35-/m0/s1
InChIKeyPWVJXGBKYTUZQF-AEGJIXQBSA-N
MW725.74 g/mol
LogP5.07
Rot. Bonds9

About 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 53315928) has the molecular formula C36H34F3N3O8S and a molecular weight of 725.74 g/mol. Its IUPAC name is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID53315928
Molecular FormulaC36H34F3N3O8S
Molecular Weight725.74 g/mol
Exact Mass725.20
IUPAC Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2C)C3=N1
InChIInChI=1S/C36H34F3N3O8S/c1-5-49-32(44)28-29(33(45)50-6-2)40-34-35(19-26(31(43)48-4)42(34)51(46,47)27-14-10-7-11-21(27)3)24-12-8-9-13-25(24)41(30(28)35)20-22-15-17-23(18-16-22)36(37,38)39/h7-18,26,30H,5-6,19-20H2,1-4H3/t26-,30?,35-/m0/s1
InChIKeyPWVJXGBKYTUZQF-AEGJIXQBSA-N
XLogP5.07
TPSA131.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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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Related Compounds

10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-14-(4-cyanophenyl)sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 53315944
CID 53315913
CID 53315913
CID 53315923
CID 53315923
trimethyl (1S,9R,15S)-8-benzyl-14-(thiophene-2-carbonyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759770
14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
CID 16759804
trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
CID 16759844
trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759836
trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759796
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
CID 134185858
methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
CID 166447882
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
CID 16759728

Frequently Asked Questions

What is the IUPAC name of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 53315928) is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C(F)(F)F)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2C)C3=N1.
What is the InChIKey of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 PWVJXGBKYTUZQF-AEGJIXQBSA-N. The full InChI is InChI=1S/C36H34F3N3O8S/c1-5-49-32(44)28-29(33(45)50-6-2)40-34-35(19-26(31(43)48-4)42(34)51(46,47)27-14-10-7-11-21(27)3)24-12-8-9-13-25(24)41(30(28)35)20-22-15-17-23(18-16-22)36(37,38)39/h7-18,26,30H,5-6,19-20H2,1-4H3/t26-,30?,35-/m0/s1.
What are the key properties of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 725.74 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]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 53315928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).