2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine

C23H35N3O5 — CID 178056030

IUPAC2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
SMILESCNC.COC(OC)C1CCN(c2cccc3c2CN(C(C=O)CCC=O)C3=O)CC1
InChIInChI=1S/C21H28N2O5.C2H7N/c1-27-21(28-2)15-8-10-22(11-9-15)19-7-3-6-17-18(19)13-23(20(17)26)16(14-25)5-4-12-24;1-3-2/h3,6-7,12,14-16,21H,4-5,8-11,13H2,1-2H3;3H,1-2H3
InChIKeyMKARUVOLZLTVEW-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.86
Rot. Bonds9

About 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine

2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine (PubChem CID 178056030) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine.

Molecular Properties

Compound Name2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
PubChem CID178056030
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
SMILESCNC.COC(OC)C1CCN(c2cccc3c2CN(C(C=O)CCC=O)C3=O)CC1
InChIInChI=1S/C21H28N2O5.C2H7N/c1-27-21(28-2)15-8-10-22(11-9-15)19-7-3-6-17-18(19)13-23(20(17)26)16(14-25)5-4-12-24;1-3-2/h3,6-7,12,14-16,21H,4-5,8-11,13H2,1-2H3;3H,1-2H3
InChIKeyMKARUVOLZLTVEW-UHFFFAOYSA-N
XLogP1.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate
CID 178055528
2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171641289
2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial
CID 169257977
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
CID 58497136
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
CID 178055583
N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701386

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The IUPAC name of 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine (CID 178056030) is 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine.
What is the SMILES notation for 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The canonical SMILES for 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine is CNC.COC(OC)C1CCN(c2cccc3c2CN(C(C=O)CCC=O)C3=O)CC1.
What is the InChIKey of 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The InChIKey is MKARUVOLZLTVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5.C2H7N/c1-27-21(28-2)15-8-10-22(11-9-15)19-7-3-6-17-18(19)13-23(20(17)26)16(14-25)5-4-12-24;1-3-2/h3,6-7,12,14-16,21H,4-5,8-11,13H2,1-2H3;3H,1-2H3.
What are the key properties of 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine has a molecular weight of 433.55 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine is sourced from PubChem (CID 178056030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).