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

C27H29N3O4 — CID 4835893

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

9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4835893) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 4835893
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1ccc(C2CN3C(=O)CN(CC4CCCO4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C27H29N3O4/c1-27-25-24(20-7-3-4-8-22(20)28-25)21(17-9-11-18(33-2)12-10-17)15-30(27)23(31)16-29(26(27)32)14-19-6-5-13-34-19/h3-4,7-12,19,21,28H,5-6,13-16H2,1-2H3
• InChIKey: LFOQQSLBZMDCSA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4835893) is 9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccc(C2CN3C(=O)CN(CC4CCCO4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1.

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

The InChIKey is LFOQQSLBZMDCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27-25-24(20-7-3-4-8-22(20)28-25)21(17-9-11-18(33-2)12-10-17)15-30(27)23(31)16-29(26(27)32)14-19-6-5-13-34-19/h3-4,7-12,19,21,28H,5-6,13-16H2,1-2H3.

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

9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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 459.55 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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 4835893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).