N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C33H35F3N4O — CID 59644262

IUPACN-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccc(C)c(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C33H35F3N4O/c1-21-8-9-24(12-22(21)2)18-40-20-27-17-28(40)19-39(27)10-11-41-29-15-25(33(34,35)36)14-26(16-29)38-32-13-23(3)37-31-7-5-4-6-30(31)32/h4-9,12-16,27-28H,10-11,17-20H2,1-3H3,(H,37,38)/t27-,28-/m1/s1
InChIKeyAHCLSLBFXHNVID-VSGBNLITSA-N
MW560.66 g/mol
LogP7.26
Rot. Bonds8

About N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 59644262) has the molecular formula C33H35F3N4O and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID59644262
Molecular FormulaC33H35F3N4O
Molecular Weight560.66 g/mol
Exact Mass560.28
IUPAC NameN-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccc(C)c(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C33H35F3N4O/c1-21-8-9-24(12-22(21)2)18-40-20-27-17-28(40)19-39(27)10-11-41-29-15-25(33(34,35)36)14-26(16-29)38-32-13-23(3)37-31-7-5-4-6-30(31)32/h4-9,12-16,27-28H,10-11,17-20H2,1-3H3,(H,37,38)/t27-,28-/m1/s1
InChIKeyAHCLSLBFXHNVID-VSGBNLITSA-N
XLogP7.26
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine with MolForge

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Related Compounds

5-(2-(4-(3-(cis-3,5-Dimethylpiperazin-1-yl)benzyl)piperidin-1-yl)ethoxy)-2-methylquinoline
CID 10174078
2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 10238565
2-methyl-5-[2-[4-[[3-[(3R)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 10238566
5-[2-[4-[[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
CID 44581260
7-(3,4-difluorophenyl)-2-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxyquinoline;dihydrochloride
CID 138688885
N-[6-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 168269276
N-[2-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 168281600
N-[7-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 168285370
N-[8-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]octyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 168285437
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
CID 172470038
US11905273, Example 1
CID 162450827
4-Benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 10075826

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 59644262) is N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccc(C)c(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is AHCLSLBFXHNVID-VSGBNLITSA-N. The full InChI is InChI=1S/C33H35F3N4O/c1-21-8-9-24(12-22(21)2)18-40-20-27-17-28(40)19-39(27)10-11-41-29-15-25(33(34,35)36)14-26(16-29)38-32-13-23(3)37-31-7-5-4-6-30(31)32/h4-9,12-16,27-28H,10-11,17-20H2,1-3H3,(H,37,38)/t27-,28-/m1/s1.
What are the key properties of N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 560.66 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 59644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).