2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone

C34H34FN3O4 — CID 91362335

About 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone (PubChem CID 91362335) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone
• PubChem CID: 91362335
• Molecular Formula: C34H34FN3O4
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone
• SMILES: COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(CC(=O)N3CCCCC3)c3cn(C)c(O)c23)cc1
• InChI: InChI=1S/C34H34FN3O4/c1-37-20-29-27(18-30(39)38-14-4-3-5-15-38)28-17-24(16-22-6-10-25(35)11-7-22)19-36-32(28)33(31(29)34(37)40)42-21-23-8-12-26(41-2)13-9-23/h6-13,17,19-20,40H,3-5,14-16,18,21H2,1-2H3
• InChIKey: ORGZOCWCUBFGIQ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone (CID 91362335) is 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone is COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(CC(=O)N3CCCCC3)c3cn(C)c(O)c23)cc1.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone?

The InChIKey is ORGZOCWCUBFGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-37-20-29-27(18-30(39)38-14-4-3-5-15-38)28-17-24(16-22-6-10-25(35)11-7-22)19-36-32(28)33(31(29)34(37)40)42-21-23-8-12-26(41-2)13-9-23/h6-13,17,19-20,40H,3-5,14-16,18,21H2,1-2H3.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone?

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone has a molecular weight of 567.66 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 91362335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).