(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C34H37N3O4 — CID 95373311

About (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 95373311) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 95373311
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CCCOc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC
• InChI: InChI=1S/C34H37N3O4/c1-4-19-41-28-16-15-24(20-29(28)40-5-2)26-21-37-30(38)22-36(18-17-23-11-7-6-8-12-23)33(39)34(37,3)32-31(26)25-13-9-10-14-27(25)35-32/h6-16,20,26,35H,4-5,17-19,21-22H2,1-3H3/t26-,34-/m0/s1
• InChIKey: JWTMXJKQHLHWDA-JKFCTSDTSA-N
• XLogP: 5.63
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 95373311) is (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCOc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC.

What is the InChIKey of (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is JWTMXJKQHLHWDA-JKFCTSDTSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-4-19-41-28-16-15-24(20-29(28)40-5-2)26-21-37-30(38)22-36(18-17-23-11-7-6-8-12-23)33(39)34(37,3)32-31(26)25-13-9-10-14-27(25)35-32/h6-16,20,26,35H,4-5,17-19,21-22H2,1-3H3/t26-,34-/m0/s1.

What are the key properties of (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 551.69 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 95373311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).