N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide

C30H27F3N6O4 — CID 175792412

About N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide

N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (PubChem CID 175792412) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• PubChem CID: 175792412
• Molecular Formula: C30H27F3N6O4
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.20
• IUPAC Name: N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• SMILES: COc1cc(C(=O)NC2CN(C(C)=O)C2)c2nc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)ccc2c1
• InChI: InChI=1S/C30H27F3N6O4/c1-16(40)38-13-18(14-38)34-28(41)23-12-19(43-3)11-17-7-8-25(35-26(17)23)39-10-9-21-20(5-4-6-22(21)29(39)42)24-15-37(2)36-27(24)30(31,32)33/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3,(H,34,41)
• InChIKey: OMKLWWVSHYSKLT-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The IUPAC name of N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (CID 175792412) is N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

What is the SMILES notation for N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The canonical SMILES for N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is COc1cc(C(=O)NC2CN(C(C)=O)C2)c2nc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)ccc2c1.

What is the InChIKey of N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The InChIKey is OMKLWWVSHYSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-16(40)38-13-18(14-38)34-28(41)23-12-19(43-3)11-17-7-8-25(35-26(17)23)39-10-9-21-20(5-4-6-22(21)29(39)42)24-15-37(2)36-27(24)30(31,32)33/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3,(H,34,41).

What are the key properties of N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 175792412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).