4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione

C31H34N4O6 — CID 145379851

IUPAC4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(C(C)c2ccccc2)n1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C23H29N3O4.C8H5NO2/c1-16(17-8-4-3-5-9-17)19-14-18(15-20(26-19)23(28)24-2)22(27)25-11-6-10-21-29-12-7-13-30-21;10-7-5-3-1-2-4-6(5)8(11)9-7/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,27);1-4H,(H,9,10,11)
InChIKeyOJOQZGAZHJUPCA-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.44
Rot. Bonds8

About 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione

4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione (PubChem CID 145379851) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione.

Molecular Properties

Compound Name4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione
PubChem CID145379851
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(C(C)c2ccccc2)n1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C23H29N3O4.C8H5NO2/c1-16(17-8-4-3-5-9-17)19-14-18(15-20(26-19)23(28)24-2)22(27)25-11-6-10-21-29-12-7-13-30-21;10-7-5-3-1-2-4-6(5)8(11)9-7/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,27);1-4H,(H,9,10,11)
InChIKeyOJOQZGAZHJUPCA-UHFFFAOYSA-N
XLogP3.44
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-4-N-[2-[(2S)-morpholin-2-yl]ethyl]-6-(1-phenylethyl)pyridine-2,4-dicarboxamide
CID 131997225
6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide
CID 131997279
4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 160626362
N-methyl-4-[4-[(2S)-morpholin-2-yl]butanoyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 158532324
N-methyl-4-[4-[(2S)-morpholin-2-yl]butanoyl]-6-[(1R)-1-phenylethyl]pyridine-2-carboxamide
CID 158532323
(2S,3S)-5-N-[3-(1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;isoindole-1,3-dione;molecular hydrogen
CID 145379700
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997330
2-N-methyl-6-(1-phenylethyl)-4-N-propylpyridine-2,4-dicarboxamide;N-[(Z)-prop-1-enyl]propan-2-imine
CID 142417875
tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 138557146
N-methyl-6-[(1S)-1-phenylethyl]-4-[2-(1H-pyrazol-4-yl)acetyl]pyridine-2-carboxamide
CID 157281845
N-methyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 149474637
N-methyl-4-[4-(1,2-oxazol-4-yl)butanoyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 161310396

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione?
The IUPAC name of 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione (CID 145379851) is 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione.
What is the SMILES notation for 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione?
The canonical SMILES for 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione is CNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(C(C)c2ccccc2)n1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione?
The InChIKey is OJOQZGAZHJUPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C8H5NO2/c1-16(17-8-4-3-5-9-17)19-14-18(15-20(26-19)23(28)24-2)22(27)25-11-6-10-21-29-12-7-13-30-21;10-7-5-3-1-2-4-6(5)8(11)9-7/h3-5,8-9,14-16,21H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,27);1-4H,(H,9,10,11).
What are the key properties of 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione?
4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione has a molecular weight of 558.64 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide;isoindole-1,3-dione is sourced from PubChem (CID 145379851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).