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

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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).