6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

C29H37FN2O2 — CID 159649136

IUPAC6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESCCCCC1CCCCN1CCCCC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C29H37FN2O2/c1-2-3-8-26-9-4-6-17-31(26)18-7-5-10-28(33)23-13-14-24-21-32(29(34)27(24)19-23)20-22-11-15-25(30)16-12-22/h11-16,19,26H,2-10,17-18,20-21H2,1H3
InChIKeyMRINHUXKUHKAKJ-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.38
Rot. Bonds11

About 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 159649136) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID159649136
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESCCCCC1CCCCN1CCCCC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C29H37FN2O2/c1-2-3-8-26-9-4-6-17-31(26)18-7-5-10-28(33)23-13-14-24-21-32(29(34)27(24)19-23)20-22-11-15-25(30)16-12-22/h11-16,19,26H,2-10,17-18,20-21H2,1H3
InChIKeyMRINHUXKUHKAKJ-UHFFFAOYSA-N
XLogP6.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
CID 142385476
4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236
1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide
CID 68563915
ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
CID 143924112
4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 23452544
2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
CID 89110444
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97197113
N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860958
7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one
CID 142385594
2-butyl-1-hexylpiperidine
CID 171569565

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (CID 159649136) is 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is CCCCC1CCCCN1CCCCC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MRINHUXKUHKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-2-3-8-26-9-4-6-17-31(26)18-7-5-10-28(33)23-13-14-24-21-32(29(34)27(24)19-23)20-22-11-15-25(30)16-12-22/h11-16,19,26H,2-10,17-18,20-21H2,1H3.
What are the key properties of 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 464.63 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 159649136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).