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

C29H28F3N5O2 — CID 175792425

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

2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175792425) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 175792425
• Molecular Formula: C29H28F3N5O2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc(CN2CCCC2)c2nccc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C29H28F3N5O2/c1-35-17-24(27(34-35)29(30,31)32)20-6-5-7-22-21(20)9-13-37(28(22)38)25-8-10-33-26-18(16-36-11-3-4-12-36)14-19(39-2)15-23(25)26/h5-8,10,14-15,17H,3-4,9,11-13,16H2,1-2H3
• InChIKey: KHAIEIRRWQVCAB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175792425) is 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)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-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cc(CN2CCCC2)c2nccc(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is KHAIEIRRWQVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-35-17-24(27(34-35)29(30,31)32)20-6-5-7-22-21(20)9-13-37(28(22)38)25-8-10-33-26-18(16-36-11-3-4-12-36)14-19(39-2)15-23(25)26/h5-8,10,14-15,17H,3-4,9,11-13,16H2,1-2H3.

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

2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 535.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-8-(pyrrolidin-1-ylmethyl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).