N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride

C21H24Cl2N4O3 — CID 120575696

IUPACN-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
SMILESCC1NCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.Cl.Cl
InChIInChI=1S/C21H22N4O3.2ClH/c1-13-18(3-2-8-23-13)24-19(26)15-4-5-16-17(11-15)21(28)25(20(16)27)12-14-6-9-22-10-7-14;;/h4-7,9-11,13,18,23H,2-3,8,12H2,1H3,(H,24,26);2*1H
InChIKeyAMPRYFRFGDIYSV-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.59
Rot. Bonds4

About N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride

N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride (PubChem CID 120575696) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
PubChem CID120575696
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC NameN-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
SMILESCC1NCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.Cl.Cl
InChIInChI=1S/C21H22N4O3.2ClH/c1-13-18(3-2-8-23-13)24-19(26)15-4-5-16-17(11-15)21(28)25(20(16)27)12-14-6-9-22-10-7-14;;/h4-7,9-11,13,18,23H,2-3,8,12H2,1H3,(H,24,26);2*1H
InChIKeyAMPRYFRFGDIYSV-UHFFFAOYSA-N
XLogP2.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 120575581
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
1-benzyl-N-(2-methylpiperidin-3-yl)pyrazole-4-carboxamide;hydrochloride
CID 120574286
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 31971686
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylpiperidin-3-yl)benzamide
CID 120575807
N-(2-methylpiperidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 120577841
N-(2-ethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8839304
3-bromo-4-methyl-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120575414
3-chloro-4-iodo-N-(2-methylpiperidin-3-yl)benzamide
CID 103209748
N-(2,5-dimethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2596518

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride (CID 120575696) is N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride is CC1NCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.Cl.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride?
The InChIKey is AMPRYFRFGDIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.2ClH/c1-13-18(3-2-8-23-13)24-19(26)15-4-5-16-17(11-15)21(28)25(20(16)27)12-14-6-9-22-10-7-14;;/h4-7,9-11,13,18,23H,2-3,8,12H2,1H3,(H,24,26);2*1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride?
N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride has a molecular weight of 451.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).