7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H31N3O2S — CID 20948031

About 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948031) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 20948031
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCCc2ccccc2)CCCC4)cc1
• InChI: InChI=1S/C30H31N3O2S/c1-35-23-15-13-22(14-16-23)28-26-11-7-19-32(26)29-25(24-10-5-6-12-27(24)36-29)20-33(28)30(34)31-18-17-21-8-3-2-4-9-21/h2-4,7-9,11,13-16,19,28H,5-6,10,12,17-18,20H2,1H3,(H,31,34)
• InChIKey: XZMAVLWEGIBTBR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20948031) is 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCCc2ccccc2)CCCC4)cc1.

What is the InChIKey of 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is XZMAVLWEGIBTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-35-23-15-13-22(14-16-23)28-26-11-7-19-32(26)29-25(24-10-5-6-12-27(24)36-29)20-33(28)30(34)31-18-17-21-8-3-2-4-9-21/h2-4,7-9,11,13-16,19,28H,5-6,10,12,17-18,20H2,1H3,(H,31,34).

What are the key properties of 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 20948031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).