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

C31H33N3O3S — CID 92724602

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

(7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 92724602) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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: (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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: 92724602
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(C)ccc2OC)CCCC4)cc1
• InChI: InChI=1S/C31H33N3O3S/c1-4-37-22-14-12-21(13-15-22)29-26-9-7-17-33(26)30-24(23-8-5-6-10-28(23)38-30)19-34(29)31(35)32-25-18-20(2)11-16-27(25)36-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)/t29-/m1/s1
• InChIKey: FEDMKOLFJZGAQR-GDLZYMKVSA-N
• XLogP: 7.27
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724602) is (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(C)ccc2OC)CCCC4)cc1.

What is the InChIKey of (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 FEDMKOLFJZGAQR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-4-37-22-14-12-21(13-15-22)29-26-9-7-17-33(26)30-24(23-8-5-6-10-28(23)38-30)19-34(29)31(35)32-25-18-20(2)11-16-27(25)36-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)/t29-/m1/s1.

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

(7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 527.69 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-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 92724602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).