N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide

C25H33FN4O — CID 146329286

IUPACN-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](NC(=O)CC3C4CC3CN(C)C4)C2)c2cccnc12
InChIInChI=1S/C25H33FN4O/c1-15-7-19(28-24(31)9-21-17-8-18(21)13-29(3)12-17)14-30(11-15)23-10-22(26)16(2)25-20(23)5-4-6-27-25/h4-6,10,15,17-19,21H,7-9,11-14H2,1-3H3,(H,28,31)/t15-,17?,18?,19+,21?/m0/s1
InChIKeyDGXKHZXPJTVBGP-RTIMYMIJSA-N
MW424.56 g/mol
LogP3.60
Rot. Bonds4

About N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide

N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide (PubChem CID 146329286) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide
PubChem CID146329286
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC NameN-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](NC(=O)CC3C4CC3CN(C)C4)C2)c2cccnc12
InChIInChI=1S/C25H33FN4O/c1-15-7-19(28-24(31)9-21-17-8-18(21)13-29(3)12-17)14-30(11-15)23-10-22(26)16(2)25-20(23)5-4-6-27-25/h4-6,10,15,17-19,21H,7-9,11-14H2,1-3H3,(H,28,31)/t15-,17?,18?,19+,21?/m0/s1
InChIKeyDGXKHZXPJTVBGP-RTIMYMIJSA-N
XLogP3.60
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 156694826
2-(1-methylazetidin-3-yl)-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]acetamide
CID 129240789
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine
CID 129241091
2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 159921824
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241327
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
3-hydroxy-3-methyl-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]butanamide
CID 129241169
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide?
The IUPAC name of N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide (CID 146329286) is N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide.
What is the SMILES notation for N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide?
The canonical SMILES for N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide is Cc1c(F)cc(N2C[C@@H](C)C[C@@H](NC(=O)CC3C4CC3CN(C)C4)C2)c2cccnc12.
What is the InChIKey of N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide?
The InChIKey is DGXKHZXPJTVBGP-RTIMYMIJSA-N. The full InChI is InChI=1S/C25H33FN4O/c1-15-7-19(28-24(31)9-21-17-8-18(21)13-29(3)12-17)14-30(11-15)23-10-22(26)16(2)25-20(23)5-4-6-27-25/h4-6,10,15,17-19,21H,7-9,11-14H2,1-3H3,(H,28,31)/t15-,17?,18?,19+,21?/m0/s1.
What are the key properties of N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide?
N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide has a molecular weight of 424.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide is sourced from PubChem (CID 146329286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).