N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide

C25H33N5O3 — CID 26402895

IUPACN-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1
InChIInChI=1S/C25H33N5O3/c1-5-6-12-27(3)23(31)18-10-13-29(14-11-18)21-9-7-8-20-22(21)25(33)30(24(20)32)16-19-15-28(4)26-17(19)2/h7-9,15,18H,5-6,10-14,16H2,1-4H3
InChIKeyZWFJFODQHATFSN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.00
Rot. Bonds7

About N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 26402895) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID26402895
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1
InChIInChI=1S/C25H33N5O3/c1-5-6-12-27(3)23(31)18-10-13-29(14-11-18)21-9-7-8-20-22(21)25(33)30(24(20)32)16-19-15-28(4)26-17(19)2/h7-9,15,18H,5-6,10-14,16H2,1-4H3
InChIKeyZWFJFODQHATFSN-UHFFFAOYSA-N
XLogP3.00
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26283043
N-cyclopentyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 42433445
1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 42277312
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 118755188
2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione
CID 45224342
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 26278180
N-benzyl-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 45180898
(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42544642
N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26356795

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide (CID 26402895) is N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1.
What is the InChIKey of N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is ZWFJFODQHATFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-5-6-12-27(3)23(31)18-10-13-29(14-11-18)21-9-7-8-20-22(21)25(33)30(24(20)32)16-19-15-28(4)26-17(19)2/h7-9,15,18H,5-6,10-14,16H2,1-4H3.
What are the key properties of N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 26402895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).