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

C28H32N4O4 — CID 6573685

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

(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 6573685) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 6573685
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C28H32N4O4/c1-28-26-25(21-5-3-4-6-23(21)29-26)22(19-7-9-20(35-2)10-8-19)17-32(28)24(33)18-31(27(28)34)12-11-30-13-15-36-16-14-30/h3-10,22,29H,11-18H2,1-2H3/t22-,28-/m0/s1
• InChIKey: OIDDFIHGBMTRCJ-DWACAAAGSA-N
• XLogP: 2.54
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 6573685) is (2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1.

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

The InChIKey is OIDDFIHGBMTRCJ-DWACAAAGSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28-26-25(21-5-3-4-6-23(21)29-26)22(19-7-9-20(35-2)10-8-19)17-32(28)24(33)18-31(27(28)34)12-11-30-13-15-36-16-14-30/h3-10,22,29H,11-18H2,1-2H3/t22-,28-/m0/s1.

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

(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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 488.59 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-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 6573685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).