1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide

C25H26N4O5 — CID 55848097

IUPAC1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccncc2)CC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C25H26N4O5/c30-22(27-18-7-11-28(12-8-18)23(31)16-5-9-26-10-6-16)17-3-4-20-21(14-17)25(33)29(24(20)32)15-19-2-1-13-34-19/h3-6,9-10,14,18-19H,1-2,7-8,11-13,15H2,(H,27,30)
InChIKeyCRJGWZNBCYQKCA-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.89
Rot. Bonds5

About 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide (PubChem CID 55848097) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
PubChem CID55848097
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccncc2)CC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C25H26N4O5/c30-22(27-18-7-11-28(12-8-18)23(31)16-5-9-26-10-6-16)17-3-4-20-21(14-17)25(33)29(24(20)32)15-19-2-1-13-34-19/h3-6,9-10,14,18-19H,1-2,7-8,11-13,15H2,(H,27,30)
InChIKeyCRJGWZNBCYQKCA-UHFFFAOYSA-N
XLogP1.89
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866
2-tert-butyl-1,3-dioxo-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 108551795
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678142
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119456231
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119645239
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119517781
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110821209
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372681

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide (CID 55848097) is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide is O=C(NC1CCN(C(=O)c2ccncc2)CC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide?
The InChIKey is CRJGWZNBCYQKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c30-22(27-18-7-11-28(12-8-18)23(31)16-5-9-26-10-6-16)17-3-4-20-21(14-17)25(33)29(24(20)32)15-19-2-1-13-34-19/h3-6,9-10,14,18-19H,1-2,7-8,11-13,15H2,(H,27,30).
What are the key properties of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide?
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide is sourced from PubChem (CID 55848097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).