ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide

C30H43N3O2 — CID 143924112

IUPACethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
SMILESCC.Cc1ccc(CN2Cc3ccc(C(=O)NCCCN4CCCCC4C(C)C)cc3C2=O)cc1
InChIInChI=1S/C28H37N3O2.C2H6/c1-20(2)26-7-4-5-15-30(26)16-6-14-29-27(32)23-12-13-24-19-31(28(33)25(24)17-23)18-22-10-8-21(3)9-11-22;1-2/h8-13,17,20,26H,4-7,14-16,18-19H2,1-3H3,(H,29,32);1-2H3
InChIKeyIRMOUJJMCBFEOQ-UHFFFAOYSA-N
MW477.69 g/mol
LogP5.81
Rot. Bonds8

About ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide

ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide (PubChem CID 143924112) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Nameethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
PubChem CID143924112
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Nameethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
SMILESCC.Cc1ccc(CN2Cc3ccc(C(=O)NCCCN4CCCCC4C(C)C)cc3C2=O)cc1
InChIInChI=1S/C28H37N3O2.C2H6/c1-20(2)26-7-4-5-15-30(26)16-6-14-29-27(32)23-12-13-24-19-31(28(33)25(24)17-23)18-22-10-8-21(3)9-11-22;1-2/h8-13,17,20,26H,4-7,14-16,18-19H2,1-3H3,(H,29,32);1-2H3
InChIKeyIRMOUJJMCBFEOQ-UHFFFAOYSA-N
XLogP5.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
CID 89110444
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236
2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91606907
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91078396
6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
CID 142385476
2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91578503
6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 159649136
2-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 9473131
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 24782975
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 131913136

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide?
The IUPAC name of ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide (CID 143924112) is ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide.
What is the SMILES notation for ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide?
The canonical SMILES for ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide is CC.Cc1ccc(CN2Cc3ccc(C(=O)NCCCN4CCCCC4C(C)C)cc3C2=O)cc1.
What is the InChIKey of ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide?
The InChIKey is IRMOUJJMCBFEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2.C2H6/c1-20(2)26-7-4-5-15-30(26)16-6-14-29-27(32)23-12-13-24-19-31(28(33)25(24)17-23)18-22-10-8-21(3)9-11-22;1-2/h8-13,17,20,26H,4-7,14-16,18-19H2,1-3H3,(H,29,32);1-2H3.
What are the key properties of ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide?
ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide has a molecular weight of 477.69 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide is sourced from PubChem (CID 143924112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).