3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C33H41N3O2 — CID 4638393

About 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 4638393) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• PubChem CID: 4638393
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• SMILES: CCCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1
• InChI: InChI=1S/C33H41N3O2/c1-5-6-7-8-9-13-20-38-26-18-16-24(17-19-26)30-29-23(2)35-36(25-14-11-10-12-15-25)32(29)34-27-21-33(3,4)22-28(37)31(27)30/h10-12,14-19,30,34H,5-9,13,20-22H2,1-4H3
• InChIKey: LUMZQKMTKWVZBM-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The IUPAC name of 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 4638393) is 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The canonical SMILES for 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is CCCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1.

What is the InChIKey of 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The InChIKey is LUMZQKMTKWVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-5-6-7-8-9-13-20-38-26-18-16-24(17-19-26)30-29-23(2)35-36(25-14-11-10-12-15-25)32(29)34-27-21-33(3,4)22-28(37)31(27)30/h10-12,14-19,30,34H,5-9,13,20-22H2,1-4H3.

What are the key properties of 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 511.71 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 4638393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).