2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C30H29F3N6O3 — CID 175792315

About 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175792315) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 175792315
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc(N2CCN(C)C(=O)C2)c2nc(C)cc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C30H29F3N6O3/c1-17-12-24(22-13-18(42-4)14-25(27(22)34-17)38-11-10-36(2)26(40)16-38)39-9-8-20-19(6-5-7-21(20)29(39)41)23-15-37(3)35-28(23)30(31,32)33/h5-7,12-15H,8-11,16H2,1-4H3
• InChIKey: TXYIQEBQFXFAML-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175792315) is 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cc(N2CCN(C)C(=O)C2)c2nc(C)cc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is TXYIQEBQFXFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-17-12-24(22-13-18(42-4)14-25(27(22)34-17)38-11-10-36(2)26(40)16-38)39-9-8-20-19(6-5-7-21(20)29(39)41)23-15-37(3)35-28(23)30(31,32)33/h5-7,12-15H,8-11,16H2,1-4H3.

What are the key properties of 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 578.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).