1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone

C26H26FN3O2 — CID 54665610

About 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone

1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 54665610) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
• PubChem CID: 54665610
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
• SMILES: CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO
• InChI: InChI=1S/C26H26FN3O2/c1-29-23-10-7-18(17-5-8-19(27)9-6-17)14-22(23)26-21(24(29)16-31)11-13-30(26)25(32)15-20-4-2-3-12-28-20/h2-10,12,14,21,24,26,31H,11,13,15-16H2,1H3/t21-,24-,26-/m0/s1
• InChIKey: XYEQKLCFBNFNNF-CVJWPJSTSA-N
• XLogP: 3.83
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone (CID 54665610) is 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone is CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO.

What is the InChIKey of 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?

The InChIKey is XYEQKLCFBNFNNF-CVJWPJSTSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-29-23-10-7-18(17-5-8-19(27)9-6-17)14-22(23)26-21(24(29)16-31)11-13-30(26)25(32)15-20-4-2-3-12-28-20/h2-10,12,14,21,24,26,31H,11,13,15-16H2,1H3/t21-,24-,26-/m0/s1.

What are the key properties of 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone?

1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 431.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 54665610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).