(7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H32N4OS — CID 93058754

About (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 93058754) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 93058754
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCN1CCc2c(sc3c2CN(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccccc2)c2cccn2-3)C1
• InChI: InChI=1S/C30H32N4OS/c1-4-32-16-14-23-24-18-34(30(35)31-25-17-20(2)12-13-21(25)3)28(22-9-6-5-7-10-22)26-11-8-15-33(26)29(24)36-27(23)19-32/h5-13,15,17,28H,4,14,16,18-19H2,1-3H3,(H,31,35)/t28-/m1/s1
• InChIKey: VERIJJMLOKIZQF-MUUNZHRXSA-N
• XLogP: 6.67
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 93058754) is (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCN1CCc2c(sc3c2CN(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccccc2)c2cccn2-3)C1.

What is the InChIKey of (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is VERIJJMLOKIZQF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-4-32-16-14-23-24-18-34(30(35)31-25-17-20(2)12-13-21(25)3)28(22-9-6-5-7-10-22)26-11-8-15-33(26)29(24)36-27(23)19-32/h5-13,15,17,28H,4,14,16,18-19H2,1-3H3,(H,31,35)/t28-/m1/s1.

What are the key properties of (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 93058754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).