1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide

C17H18N2O4 — CID 18083848

IUPAC1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O
InChIInChI=1S/C17H18N2O4/c1-2-7-19-16(21)13-6-5-11(9-14(13)17(19)22)15(20)18-10-12-4-3-8-23-12/h2,5-6,9,12H,1,3-4,7-8,10H2,(H,18,20)
InChIKeyLNGJYFSTUIXADA-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.38
Rot. Bonds5

About 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide

1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 18083848) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
PubChem CID18083848
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O
InChIInChI=1S/C17H18N2O4/c1-2-7-19-16(21)13-6-5-11(9-14(13)17(19)22)15(20)18-10-12-4-3-8-23-12/h2,5-6,9,12H,1,3-4,7-8,10H2,(H,18,20)
InChIKeyLNGJYFSTUIXADA-UHFFFAOYSA-N
XLogP1.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
2-(furan-2-ylmethyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 7394298
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362684
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
2-naphthalen-1-yl-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3760785
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 28924798
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
2-ethyl-1,3-dioxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361782
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide (CID 18083848) is 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O.
What is the InChIKey of 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is LNGJYFSTUIXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-7-19-16(21)13-6-5-11(9-14(13)17(19)22)15(20)18-10-12-4-3-8-23-12/h2,5-6,9,12H,1,3-4,7-8,10H2,(H,18,20).
What are the key properties of 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide?
1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 18083848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).