2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid

C29H29FN4O3 — CID 171849293

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid (PubChem CID 171849293) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid
• PubChem CID: 171849293
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid
• SMILES: CN1CCC(c2ccc(-c3cc(F)c4c(=O)n(C(C(=O)O)c5ncn6c5CCC6)ccc4c3)cc2)CC1
• InChI: InChI=1S/C29H29FN4O3/c1-32-12-8-20(9-13-32)18-4-6-19(7-5-18)22-15-21-10-14-34(28(35)25(21)23(30)16-22)27(29(36)37)26-24-3-2-11-33(24)17-31-26/h4-7,10,14-17,20,27H,2-3,8-9,11-13H2,1H3,(H,36,37)
• InChIKey: VDLWXKGNOPQUMF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 80.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid (CID 171849293) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid is CN1CCC(c2ccc(-c3cc(F)c4c(=O)n(C(C(=O)O)c5ncn6c5CCC6)ccc4c3)cc2)CC1.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid?

The InChIKey is VDLWXKGNOPQUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-32-12-8-20(9-13-32)18-4-6-19(7-5-18)22-15-21-10-14-34(28(35)25(21)23(30)16-22)27(29(36)37)26-24-3-2-11-33(24)17-31-26/h4-7,10,14-17,20,27H,2-3,8-9,11-13H2,1H3,(H,36,37).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 171849293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).