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

C31H27N3O7S — CID 16759770

IUPACtrimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1
InChIInChI=1S/C31H27N3O7S/c1-39-27(36)21-16-31-19-12-7-8-13-20(19)33(17-18-10-5-4-6-11-18)25(31)23(28(37)40-2)24(29(38)41-3)32-30(31)34(21)26(35)22-14-9-15-42-22/h4-15,21,25H,16-17H2,1-3H3/t21-,25-,31-/m0/s1
InChIKeyBFTIHRYROOTFRD-GKFGHWCMSA-N
MW585.64 g/mol
LogP3.47
Rot. Bonds6

About 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

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 (PubChem CID 16759770) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID16759770
Molecular FormulaC31H27N3O7S
Molecular Weight585.64 g/mol
Exact Mass585.16
IUPAC Nametrimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1
InChIInChI=1S/C31H27N3O7S/c1-39-27(36)21-16-31-19-12-7-8-13-20(19)33(17-18-10-5-4-6-11-18)25(31)23(28(37)40-2)24(29(38)41-3)32-30(31)34(21)26(35)22-14-9-15-42-22/h4-15,21,25H,16-17H2,1-3H3/t21-,25-,31-/m0/s1
InChIKeyBFTIHRYROOTFRD-GKFGHWCMSA-N
XLogP3.47
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1.
What is the InChIKey of 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?
The InChIKey is BFTIHRYROOTFRD-GKFGHWCMSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-39-27(36)21-16-31-19-12-7-8-13-20(19)33(17-18-10-5-4-6-11-18)25(31)23(28(37)40-2)24(29(38)41-3)32-30(31)34(21)26(35)22-14-9-15-42-22/h4-15,21,25H,16-17H2,1-3H3/t21-,25-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.64 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16759770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).