8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

C26H29N3O2 — CID 178186917

About 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (PubChem CID 178186917) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

Molecular Properties

• Compound Name: 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
• PubChem CID: 178186917
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
• SMILES: CCOc1ccc2c(c1)C1NNC(c3ccccc3)C1CN2Cc1ccc(OC)cc1
• InChI: InChI=1S/C26H29N3O2/c1-3-31-21-13-14-24-22(15-21)26-23(25(27-28-26)19-7-5-4-6-8-19)17-29(24)16-18-9-11-20(30-2)12-10-18/h4-15,23,25-28H,3,16-17H2,1-2H3
• InChIKey: UTFMEJZIIVYZJG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?

The IUPAC name of 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (CID 178186917) is 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

What is the SMILES notation for 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?

The canonical SMILES for 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is CCOc1ccc2c(c1)C1NNC(c3ccccc3)C1CN2Cc1ccc(OC)cc1.

What is the InChIKey of 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?

The InChIKey is UTFMEJZIIVYZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-3-31-21-13-14-24-22(15-21)26-23(25(27-28-26)19-7-5-4-6-8-19)17-29(24)16-18-9-11-20(30-2)12-10-18/h4-15,23,25-28H,3,16-17H2,1-2H3.

What are the key properties of 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?

8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline has a molecular weight of 415.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is sourced from PubChem (CID 178186917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).