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

C36H31N5O8S — CID 53315944

IUPAC10-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
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1
InChIInChI=1S/C36H31N5O8S/c1-4-48-33(43)29-30(34(44)49-5-2)39-35-36(18-28(32(42)47-3)41(35)50(45,46)25-16-14-23(20-38)15-17-25)26-8-6-7-9-27(26)40(31(29)36)21-24-12-10-22(19-37)11-13-24/h6-17,28,31H,4-5,18,21H2,1-3H3/t28-,31?,36-/m0/s1
InChIKeyIQYIDMLJXCXEGM-SUPQIXAGSA-N
MW693.74 g/mol
LogP3.49
Rot. Bonds9

About 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

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 (PubChem CID 53315944) has the molecular formula C36H31N5O8S and a molecular weight of 693.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID53315944
Molecular FormulaC36H31N5O8S
Molecular Weight693.74 g/mol
Exact Mass693.19
IUPAC Name10-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
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1
InChIInChI=1S/C36H31N5O8S/c1-4-48-33(43)29-30(34(44)49-5-2)39-35-36(18-28(32(42)47-3)41(35)50(45,46)25-16-14-23(20-38)15-17-25)26-8-6-7-9-27(26)40(31(29)36)21-24-12-10-22(19-37)11-13-24/h6-17,28,31H,4-5,18,21H2,1-3H3/t28-,31?,36-/m0/s1
InChIKeyIQYIDMLJXCXEGM-SUPQIXAGSA-N
XLogP3.49
TPSA179.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1.
What is the InChIKey of 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?
The InChIKey is IQYIDMLJXCXEGM-SUPQIXAGSA-N. The full InChI is InChI=1S/C36H31N5O8S/c1-4-48-33(43)29-30(34(44)49-5-2)39-35-36(18-28(32(42)47-3)41(35)50(45,46)25-16-14-23(20-38)15-17-25)26-8-6-7-9-27(26)40(31(29)36)21-24-12-10-22(19-37)11-13-24/h6-17,28,31H,4-5,18,21H2,1-3H3/t28-,31?,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 693.74 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53315944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).