2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide

C25H22N4O5 — CID 108925012

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)c4cccnc4)cc3)cc2C1=O
InChIInChI=1S/C25H22N4O5/c1-34-13-3-12-29-24(32)20-10-5-16(14-21(20)25(29)33)22(30)27-18-6-8-19(9-7-18)28-23(31)17-4-2-11-26-15-17/h2,4-11,14-15H,3,12-13H2,1H3,(H,27,30)(H,28,31)
InChIKeyQMUMCIKCWGQYQT-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.22
Rot. Bonds8

About 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide (PubChem CID 108925012) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
PubChem CID108925012
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)c4cccnc4)cc3)cc2C1=O
InChIInChI=1S/C25H22N4O5/c1-34-13-3-12-29-24(32)20-10-5-16(14-21(20)25(29)33)22(30)27-18-6-8-19(9-7-18)28-23(31)17-4-2-11-26-15-17/h2,4-11,14-15H,3,12-13H2,1H3,(H,27,30)(H,28,31)
InChIKeyQMUMCIKCWGQYQT-UHFFFAOYSA-N
XLogP3.22
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxypropyl)-N-[4-(2-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4220387
[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928247
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
CID 973223
2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
CID 108933673
tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916927
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
1,3-dioxo-2-propan-2-yl-N-[4-[(pyridine-3-carbonylamino)methyl]phenyl]isoindole-5-carboxamide
CID 108925509

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide (CID 108925012) is 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)c4cccnc4)cc3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide?
The InChIKey is QMUMCIKCWGQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-34-13-3-12-29-24(32)20-10-5-16(14-21(20)25(29)33)22(30)27-18-6-8-19(9-7-18)28-23(31)17-4-2-11-26-15-17/h2,4-11,14-15H,3,12-13H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 108925012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).