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

C26H31N3O3S — CID 20948030

About 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948030) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 20948030
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(OC)cc1
• InChI: InChI=1S/C26H31N3O3S/c1-31-16-6-14-27-26(30)29-17-21-20-7-3-4-9-23(20)33-25(21)28-15-5-8-22(28)24(29)18-10-12-19(32-2)13-11-18/h5,8,10-13,15,24H,3-4,6-7,9,14,16-17H2,1-2H3,(H,27,30)
• InChIKey: JEIRNHIAOYLZBZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20948030) is 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(OC)cc1.

What is the InChIKey of 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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 JEIRNHIAOYLZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-31-16-6-14-27-26(30)29-17-21-20-7-3-4-9-23(20)33-25(21)28-15-5-8-22(28)24(29)18-10-12-19(32-2)13-11-18/h5,8,10-13,15,24H,3-4,6-7,9,14,16-17H2,1-2H3,(H,27,30).

What are the key properties of 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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 465.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methoxyphenyl)-N-(3-methoxypropyl)-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 20948030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).