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

C30H31N3O2S — CID 92749764

About (7R)-7-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-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 92749764) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is (7R)-7-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-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: 92749764
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: (7R)-7-(3-ethoxyphenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2)CCCC4)c1
• InChI: InChI=1S/C30H31N3O2S/c1-3-35-23-9-6-8-21(18-23)28-26-11-7-17-32(26)29-25(24-10-4-5-12-27(24)36-29)19-33(28)30(34)31-22-15-13-20(2)14-16-22/h6-9,11,13-18,28H,3-5,10,12,19H2,1-2H3,(H,31,34)/t28-/m1/s1
• InChIKey: VQDDGVMRXNLPAP-MUUNZHRXSA-N
• XLogP: 7.26
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749764) is (7R)-7-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2)CCCC4)c1.

What is the InChIKey of (7R)-7-(3-ethoxyphenyl)-N-(4-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 VQDDGVMRXNLPAP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-3-35-23-9-6-8-21(18-23)28-26-11-7-17-32(26)29-25(24-10-4-5-12-27(24)36-29)19-33(28)30(34)31-22-15-13-20(2)14-16-22/h6-9,11,13-18,28H,3-5,10,12,19H2,1-2H3,(H,31,34)/t28-/m1/s1.

What are the key properties of (7R)-7-(3-ethoxyphenyl)-N-(4-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-(3-ethoxyphenyl)-N-(4-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 497.66 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-ethoxyphenyl)-N-(4-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 92749764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).