9-(3-methoxy-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

C33H35N3O4 — CID 4835773

About 9-(3-methoxy-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

9-(3-methoxy-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 4835773) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 9-(3-methoxy-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: 9-(3-methoxy-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: 4835773
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: 9-(3-methoxy-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(C2CN3C(=O)CN(CCc4ccccc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OC
• InChI: InChI=1S/C33H35N3O4/c1-4-18-40-27-15-14-23(19-28(27)39-3)25-20-36-29(37)21-35(17-16-22-10-6-5-7-11-22)32(38)33(36,2)31-30(25)24-12-8-9-13-26(24)34-31/h5-15,19,25,34H,4,16-18,20-21H2,1-3H3
• InChIKey: KHTSKMAKKZLBAV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxy-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 9-(3-methoxy-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 4835773) is 9-(3-methoxy-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 9-(3-methoxy-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 9-(3-methoxy-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(C2CN3C(=O)CN(CCc4ccccc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OC.

What is the InChIKey of 9-(3-methoxy-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 KHTSKMAKKZLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-4-18-40-27-15-14-23(19-28(27)39-3)25-20-36-29(37)21-35(17-16-22-10-6-5-7-11-22)32(38)33(36,2)31-30(25)24-12-8-9-13-26(24)34-31/h5-15,19,25,34H,4,16-18,20-21H2,1-3H3.

What are the key properties of 9-(3-methoxy-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?

9-(3-methoxy-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 537.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxy-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 4835773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).