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

C30H31N3O3S — CID 50792489

About 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 50792489) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 50792489
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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)NCc2cccc(OC)c2)CCCC4)cc1
• InChI: InChI=1S/C30H31N3O3S/c1-35-22-14-12-21(13-15-22)28-26-10-6-16-32(26)29-25(24-9-3-4-11-27(24)37-29)19-33(28)30(34)31-18-20-7-5-8-23(17-20)36-2/h5-8,10,12-17,28H,3-4,9,11,18-19H2,1-2H3,(H,31,34)
• InChIKey: ALLLTDBDONZBTH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 50792489) is 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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)NCc2cccc(OC)c2)CCCC4)cc1.

What is the InChIKey of 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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 ALLLTDBDONZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-35-22-14-12-21(13-15-22)28-26-10-6-16-32(26)29-25(24-9-3-4-11-27(24)37-29)19-33(28)30(34)31-18-20-7-5-8-23(17-20)36-2/h5-8,10,12-17,28H,3-4,9,11,18-19H2,1-2H3,(H,31,34).

What are the key properties of 7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 513.66 g/mol, XLogP of 6.25, 5 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-methoxyphenyl)methyl]-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 50792489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).