6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one

C36H37FN6O3 — CID 46909487

About 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one

6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one (PubChem CID 46909487) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one
• PubChem CID: 46909487
• Molecular Formula: C36H37FN6O3
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.29
• IUPAC Name: 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one
• SMILES: CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
• InChIKey: GOXMNRJCRDHRBQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one (CID 46909487) is 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one is CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one?

The InChIKey is GOXMNRJCRDHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39).

What are the key properties of 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one?

6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one has a molecular weight of 620.73 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 46909487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).