1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one

C26H30N2O2 — CID 134285845

IUPAC1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@H](Oc2ccc(-c3ccc4cccnc4c3C)cc2)C[C@@H]1C
InChIInChI=1S/C26H30N2O2/c1-4-6-25(29)28-16-14-23(17-18(28)2)30-22-11-8-20(9-12-22)24-13-10-21-7-5-15-27-26(21)19(24)3/h5,7-13,15,18,23H,4,6,14,16-17H2,1-3H3/t18-,23-/m0/s1
InChIKeyNPAIJHMIJILPHF-MBSDFSHPSA-N
MW402.54 g/mol
LogP5.77
Rot. Bonds5

About 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one

1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one (PubChem CID 134285845) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one
PubChem CID134285845
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@H](Oc2ccc(-c3ccc4cccnc4c3C)cc2)C[C@@H]1C
InChIInChI=1S/C26H30N2O2/c1-4-6-25(29)28-16-14-23(17-18(28)2)30-22-11-8-20(9-12-22)24-13-10-21-7-5-15-27-26(21)19(24)3/h5,7-13,15,18,23H,4,6,14,16-17H2,1-3H3/t18-,23-/m0/s1
InChIKeyNPAIJHMIJILPHF-MBSDFSHPSA-N
XLogP5.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

7-[4-(8-methylquinolin-7-yl)phenoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 175917864
7-[4-(1-propanoylpiperidin-4-yl)oxyphenyl]quinoline-8-carboxylic acid
CID 142800445
1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
CID 145214187
[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
CID 140759164
1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 153316473
4-[4-(5-methylimidazo[1,2-a]pyridin-6-yl)phenoxy]piperidine-1-carboxamide;[(2S)-1-methylpyrrolidin-2-yl]-[4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone;[(2R)-1-methylpyrrolidin-2-yl]-[4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone
CID 175127712
cyclopropyl-[4-[4-[8-(2-pyrrolidin-1-ylethoxy)quinolin-7-yl]phenoxy]piperidin-1-yl]methanone;hydrochloride
CID 156702483
[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
CID 155323728
(3-pyridin-4-yloxypyrrolidin-1-yl)-(4-quinolin-8-ylphenyl)methanone
CID 166194792
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]pentan-1-one
CID 90566283
2-ethoxy-1-[4-[4-(4-methylquinolin-3-yl)phenoxy]piperidin-1-yl]ethanone
CID 147036315
1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one
CID 155010954

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one (CID 134285845) is 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one is CCCC(=O)N1CC[C@H](Oc2ccc(-c3ccc4cccnc4c3C)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one?
The InChIKey is NPAIJHMIJILPHF-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-4-6-25(29)28-16-14-23(17-18(28)2)30-22-11-8-20(9-12-22)24-13-10-21-7-5-15-27-26(21)19(24)3/h5,7-13,15,18,23H,4,6,14,16-17H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one?
1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one has a molecular weight of 402.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 134285845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).