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

C29H29N3O2S — CID 46340482

About 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340482) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340482
• Molecular Formula: C29H29N3O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.20
• IUPAC Name: 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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)Nc2cccc(C)c2)CCCC4)cc1
• InChI: InChI=1S/C29H29N3O2S/c1-19-7-5-8-21(17-19)30-29(33)32-18-24-23-9-3-4-11-26(23)35-28(24)31-16-6-10-25(31)27(32)20-12-14-22(34-2)15-13-20/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,30,33)
• InChIKey: NTECYHOJLVZHID-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340482) is 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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)Nc2cccc(C)c2)CCCC4)cc1.

What is the InChIKey of 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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 NTECYHOJLVZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-19-7-5-8-21(17-19)30-29(33)32-18-24-23-9-3-4-11-26(23)35-28(24)31-16-6-10-25(31)27(32)20-12-14-22(34-2)15-13-20/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,30,33).

What are the key properties of 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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-methylphenyl)-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 483.64 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methoxyphenyl)-N-(3-methylphenyl)-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 46340482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).