4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C30H34FN7O3 — CID 165400197

About 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 165400197) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 165400197
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: COCC1(O)CCN(c2ccc(Nc3ncc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)cc2CN(C)C)CC1
• InChI: InChI=1S/C30H34FN7O3/c1-36(2)17-19-12-21(4-5-24(19)37-10-7-30(40,8-11-37)18-41-3)35-28-27-23(15-34-29(27)39)22(14-33-28)25-16-32-26-13-20(31)6-9-38(25)26/h4-6,9,12-14,16,40H,7-8,10-11,15,17-18H2,1-3H3,(H,33,35)(H,34,39)
• InChIKey: HWWIGJAAZNKPHM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 107.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 165400197) is 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is COCC1(O)CCN(c2ccc(Nc3ncc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)cc2CN(C)C)CC1.

What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is HWWIGJAAZNKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-36(2)17-19-12-21(4-5-24(19)37-10-7-30(40,8-11-37)18-41-3)35-28-27-23(15-34-29(27)39)22(14-33-28)25-16-32-26-13-20(31)6-9-38(25)26/h4-6,9,12-14,16,40H,7-8,10-11,15,17-18H2,1-3H3,(H,33,35)(H,34,39).

What are the key properties of 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 559.65 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 165400197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).