1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide

C25H28N2O5 — CID 46479062

IUPAC1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C25H28N2O5/c1-15(2)32-19-7-4-6-17(12-19)16(3)26-23(28)18-9-10-21-22(13-18)25(30)27(24(21)29)14-20-8-5-11-31-20/h4,6-7,9-10,12-13,15-16,20H,5,8,11,14H2,1-3H3,(H,26,28)
InChIKeyWMZUZIQPKOBUBB-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.74
Rot. Bonds7

About 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide (PubChem CID 46479062) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
PubChem CID46479062
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C25H28N2O5/c1-15(2)32-19-7-4-6-17(12-19)16(3)26-23(28)18-9-10-21-22(13-18)25(30)27(24(21)29)14-20-8-5-11-31-20/h4,6-7,9-10,12-13,15-16,20H,5,8,11,14H2,1-3H3,(H,26,28)
InChIKeyWMZUZIQPKOBUBB-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827
N-(1,2-diphenylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55372734
N-(2-amino-1-cyclopropylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119613998
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 51950187
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]isoindole-5-carboxamide
CID 55780551
2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46487110
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362630
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide (CID 46479062) is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide is CC(C)Oc1cccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.
What is the InChIKey of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide?
The InChIKey is WMZUZIQPKOBUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(2)32-19-7-4-6-17(12-19)16(3)26-23(28)18-9-10-21-22(13-18)25(30)27(24(21)29)14-20-8-5-11-31-20/h4,6-7,9-10,12-13,15-16,20H,5,8,11,14H2,1-3H3,(H,26,28).
What are the key properties of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide?
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 46479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).