4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one

C26H30N2O3 — CID 20862035

IUPAC4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H30N2O3/c1-27-23-11-6-5-10-22(23)24(19-26(27)30)31-17-7-12-25(29)28-15-13-21(14-16-28)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3
InChIKeyJCIUQRSUJYDRLH-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.18
Rot. Bonds7

About 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one

4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one (PubChem CID 20862035) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
PubChem CID20862035
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H30N2O3/c1-27-23-11-6-5-10-22(23)24(19-26(27)30)31-17-7-12-25(29)28-15-13-21(14-16-28)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3
InChIKeyJCIUQRSUJYDRLH-UHFFFAOYSA-N
XLogP4.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
N-cyclohexyl-N-methyl-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
CID 20862027
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369041
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-1-methylquinolin-2-one
CID 3244800
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 6502276
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
5-(4-benzylpiperidin-1-yl)-1-carbazol-9-ylpentan-1-one;hydrochloride
CID 122483259
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]imidazolidine-2,4-dione
CID 86978734
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one (CID 20862035) is 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one is Cn1c(=O)cc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one?
The InChIKey is JCIUQRSUJYDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-27-23-11-6-5-10-22(23)24(19-26(27)30)31-17-7-12-25(29)28-15-13-21(14-16-28)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one?
4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one has a molecular weight of 418.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one is sourced from PubChem (CID 20862035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).