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

C29H34N4O4 — CID 4836532

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

9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4836532) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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: 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 4836532
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1ccccc1C1CN2C(=O)CN(CCCN3CCOCC3)C(=O)C2(C)c2[nH]c3ccccc3c21
• InChI: InChI=1S/C29H34N4O4/c1-29-27-26(21-9-3-5-10-23(21)30-27)22(20-8-4-6-11-24(20)36-2)18-33(29)25(34)19-32(28(29)35)13-7-12-31-14-16-37-17-15-31/h3-6,8-11,22,30H,7,12-19H2,1-2H3
• InChIKey: TWSDZFRMIJZFFZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4836532) is 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccccc1C1CN2C(=O)CN(CCCN3CCOCC3)C(=O)C2(C)c2[nH]c3ccccc3c21.

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

The InChIKey is TWSDZFRMIJZFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-29-27-26(21-9-3-5-10-23(21)30-27)22(20-8-4-6-11-24(20)36-2)18-33(29)25(34)19-32(28(29)35)13-7-12-31-14-16-37-17-15-31/h3-6,8-11,22,30H,7,12-19H2,1-2H3.

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

9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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 502.62 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-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 4836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).