2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C30H28F3N7O2 — CID 166118916

IUPAC2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(OC)c2nncc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C30H28F3N7O2/c1-5-18-10-23-25(14-35-36-27(23)26(13-18)42-4)40-8-6-20-21(24-16-38(3)37-28(24)30(31,32)33)11-19(12-22(20)29(40)41)15-39-9-7-34-17(39)2/h7,9-14,16H,5-6,8,15H2,1-4H3
InChIKeyBPULWIXGTDKIFH-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.38
Rot. Bonds6

About 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118916) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID166118916
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(OC)c2nncc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C30H28F3N7O2/c1-5-18-10-23-25(14-35-36-27(23)26(13-18)42-4)40-8-6-20-21(24-16-38(3)37-28(24)30(31,32)33)11-19(12-22(20)29(40)41)15-39-9-7-34-17(39)2/h7,9-14,16H,5-6,8,15H2,1-4H3
InChIKeyBPULWIXGTDKIFH-UHFFFAOYSA-N
XLogP5.38
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118916) is 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(OC)c2nncc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BPULWIXGTDKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-5-18-10-23-25(14-35-36-27(23)26(13-18)42-4)40-8-6-20-21(24-16-38(3)37-28(24)30(31,32)33)11-19(12-22(20)29(40)41)15-39-9-7-34-17(39)2/h7,9-14,16H,5-6,8,15H2,1-4H3.
What are the key properties of 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 575.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-8-methoxycinnolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).