1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C24H18N4O3 — CID 45112660

IUPAC1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N3C(=O)c4ccccc4C3=O)c(C#N)c3n2CCC3)cc1
InChIInChI=1S/C24H18N4O3/c1-14-8-10-15(11-9-14)26-22(29)21-20(18(13-25)19-7-4-12-27(19)21)28-23(30)16-5-2-3-6-17(16)24(28)31/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,26,29)
InChIKeyNJHZETPUIWJVEU-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.67
Rot. Bonds3

About 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112660) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112660
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N3C(=O)c4ccccc4C3=O)c(C#N)c3n2CCC3)cc1
InChIInChI=1S/C24H18N4O3/c1-14-8-10-15(11-9-14)26-22(29)21-20(18(13-25)19-7-4-12-27(19)21)28-23(30)16-5-2-3-6-17(16)24(28)31/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,26,29)
InChIKeyNJHZETPUIWJVEU-UHFFFAOYSA-N
XLogP3.67
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112660) is 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1ccc(NC(=O)c2c(N3C(=O)c4ccccc4C3=O)c(C#N)c3n2CCC3)cc1.
What is the InChIKey of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is NJHZETPUIWJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-14-8-10-15(11-9-14)26-22(29)21-20(18(13-25)19-7-4-12-27(19)21)28-23(30)16-5-2-3-6-17(16)24(28)31/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,26,29).
What are the key properties of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).