2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C33H32F3N7O2 — CID 167314397

IUPAC2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(COC2CNC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C33H32F3N7O2/c1-3-20-10-22(18-45-23-14-38-15-23)30-27(11-20)29(4-6-39-30)43-8-5-24-25(28-17-41(2)40-31(28)33(34,35)36)12-21(13-26(24)32(43)44)16-42-9-7-37-19-42/h4,6-7,9-13,17,19,23,38H,3,5,8,14-16,18H2,1-2H3
InChIKeyJQYNCGCHFRNNMZ-UHFFFAOYSA-N
MW615.66 g/mol
LogP5.15
Rot. Bonds8

About 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314397) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314397
Molecular FormulaC33H32F3N7O2
Molecular Weight615.66 g/mol
Exact Mass615.26
IUPAC Name2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(COC2CNC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C33H32F3N7O2/c1-3-20-10-22(18-45-23-14-38-15-23)30-27(11-20)29(4-6-39-30)43-8-5-24-25(28-17-41(2)40-31(28)33(34,35)36)12-21(13-26(24)32(43)44)16-42-9-7-37-19-42/h4,6-7,9-13,17,19,23,38H,3,5,8,14-16,18H2,1-2H3
InChIKeyJQYNCGCHFRNNMZ-UHFFFAOYSA-N
XLogP5.15
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314397) is 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(COC2CNC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JQYNCGCHFRNNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-3-20-10-22(18-45-23-14-38-15-23)30-27(11-20)29(4-6-39-30)43-8-5-24-25(28-17-41(2)40-31(28)33(34,35)36)12-21(13-26(24)32(43)44)16-42-9-7-37-19-42/h4,6-7,9-13,17,19,23,38H,3,5,8,14-16,18H2,1-2H3.
What are the key properties of 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 615.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azetidin-3-yloxymethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).