4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine

C32H31F3N4O4 — CID 171853928

IUPAC4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine
SMILESCOc1cc(-c2nn(-c3ccc(C)c(C)c3)c3c2cnc2ccc(OC(F)(F)F)cc23)ccc1OCCN1CCOCC1
InChIInChI=1S/C32H31F3N4O4/c1-20-4-6-23(16-21(20)2)39-31-25-18-24(43-32(33,34)35)7-8-27(25)36-19-26(31)30(37-39)22-5-9-28(29(17-22)40-3)42-15-12-38-10-13-41-14-11-38/h4-9,16-19H,10-15H2,1-3H3
InChIKeyWXACMJRHAHWADY-UHFFFAOYSA-N
MW592.62 g/mol
LogP6.48
Rot. Bonds8

About 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine

4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine (PubChem CID 171853928) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine
PubChem CID171853928
Molecular FormulaC32H31F3N4O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Name4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine
SMILESCOc1cc(-c2nn(-c3ccc(C)c(C)c3)c3c2cnc2ccc(OC(F)(F)F)cc23)ccc1OCCN1CCOCC1
InChIInChI=1S/C32H31F3N4O4/c1-20-4-6-23(16-21(20)2)39-31-25-18-24(43-32(33,34)35)7-8-27(25)36-19-26(31)30(37-39)22-5-9-28(29(17-22)40-3)42-15-12-38-10-13-41-14-11-38/h4-9,16-19H,10-15H2,1-3H3
InChIKeyWXACMJRHAHWADY-UHFFFAOYSA-N
XLogP6.48
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine (CID 171853928) is 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine is COc1cc(-c2nn(-c3ccc(C)c(C)c3)c3c2cnc2ccc(OC(F)(F)F)cc23)ccc1OCCN1CCOCC1.
What is the InChIKey of 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine?
The InChIKey is WXACMJRHAHWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-20-4-6-23(16-21(20)2)39-31-25-18-24(43-32(33,34)35)7-8-27(25)36-19-26(31)30(37-39)22-5-9-28(29(17-22)40-3)42-15-12-38-10-13-41-14-11-38/h4-9,16-19H,10-15H2,1-3H3.
What are the key properties of 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine?
4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine has a molecular weight of 592.62 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(3,4-dimethylphenyl)-8-(trifluoromethoxy)pyrazolo[4,3-c]quinolin-3-yl]-2-methoxyphenoxy]ethyl]morpholine is sourced from PubChem (CID 171853928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).