3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline

C24H21F3N4O — CID 90869507

IUPAC3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline
SMILESCN1CCN(c2c(-c3cc4ccccc4cn3)cnc3ccc(OC(F)(F)F)cc23)CC1
InChIInChI=1S/C24H21F3N4O/c1-30-8-10-31(11-9-30)23-19-13-18(32-24(25,26)27)6-7-21(19)29-15-20(23)22-12-16-4-2-3-5-17(16)14-28-22/h2-7,12-15H,8-11H2,1H3
InChIKeyVATTYISGOPMBGT-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.10
Rot. Bonds3

About 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline

3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline (PubChem CID 90869507) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline.

Molecular Properties

Compound Name3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline
PubChem CID90869507
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline
SMILESCN1CCN(c2c(-c3cc4ccccc4cn3)cnc3ccc(OC(F)(F)F)cc23)CC1
InChIInChI=1S/C24H21F3N4O/c1-30-8-10-31(11-9-30)23-19-13-18(32-24(25,26)27)6-7-21(19)29-15-20(23)22-12-16-4-2-3-5-17(16)14-28-22/h2-7,12-15H,8-11H2,1H3
InChIKeyVATTYISGOPMBGT-UHFFFAOYSA-N
XLogP5.10
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline?
The IUPAC name of 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline (CID 90869507) is 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline.
What is the SMILES notation for 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline?
The canonical SMILES for 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline is CN1CCN(c2c(-c3cc4ccccc4cn3)cnc3ccc(OC(F)(F)F)cc23)CC1.
What is the InChIKey of 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline?
The InChIKey is VATTYISGOPMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-30-8-10-31(11-9-30)23-19-13-18(32-24(25,26)27)6-7-21(19)29-15-20(23)22-12-16-4-2-3-5-17(16)14-28-22/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline?
3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline has a molecular weight of 438.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-3-yl-4-(4-methylpiperazin-1-yl)-6-(trifluoromethoxy)quinoline is sourced from PubChem (CID 90869507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).