1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide

C28H36IN3O2 — CID 68563915

IUPAC1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCC1c2ccc(C(N)=O)cc2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C28H36IN3O2/c1-2-3-7-23-8-4-5-16-31(23)17-6-9-26-24-15-12-21(27(30)33)18-25(24)28(34)32(26)19-20-10-13-22(29)14-11-20/h10-15,18,23,26H,2-9,16-17,19H2,1H3,(H2,30,33)
InChIKeyICOHFXFGYDXVPC-UHFFFAOYSA-N
MW573.52 g/mol
LogP5.91
Rot. Bonds10

About 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide

1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 68563915) has the molecular formula C28H36IN3O2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide
PubChem CID68563915
Molecular FormulaC28H36IN3O2
Molecular Weight573.52 g/mol
Exact Mass573.19
IUPAC Name1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCC1c2ccc(C(N)=O)cc2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C28H36IN3O2/c1-2-3-7-23-8-4-5-16-31(23)17-6-9-26-24-15-12-21(27(30)33)18-25(24)28(34)32(26)19-20-10-13-22(29)14-11-20/h10-15,18,23,26H,2-9,16-17,19H2,1H3,(H2,30,33)
InChIKeyICOHFXFGYDXVPC-UHFFFAOYSA-N
XLogP5.91
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 159649136
4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344
2-butyl-1-hexylpiperidine
CID 171569565
4-[[2-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 63249745
6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
CID 142385476
2-butyl-1-hexylpiperidine;hydrofluoride
CID 175874869
4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
CID 58216320
2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 91357941
4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
CID 122031194
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]benzamide
CID 111106900
1-[1-[(4-iodophenyl)methyl]piperidin-2-yl]ethanone
CID 65476989
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide (CID 68563915) is 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide is CCCCC1CCCCN1CCCC1c2ccc(C(N)=O)cc2C(=O)N1Cc1ccc(I)cc1.
What is the InChIKey of 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is ICOHFXFGYDXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36IN3O2/c1-2-3-7-23-8-4-5-16-31(23)17-6-9-26-24-15-12-21(27(30)33)18-25(24)28(34)32(26)19-20-10-13-22(29)14-11-20/h10-15,18,23,26H,2-9,16-17,19H2,1H3,(H2,30,33).
What are the key properties of 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide?
1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butylpiperidin-1-yl)propyl]-2-[(4-iodophenyl)methyl]-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 68563915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).