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

C23H16N4O3 — CID 45112659

IUPAC1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIInChI=1S/C23H16N4O3/c24-13-17-18-11-6-12-26(18)20(21(28)25-14-7-2-1-3-8-14)19(17)27-22(29)15-9-4-5-10-16(15)23(27)30/h1-5,7-10H,6,11-12H2,(H,25,28)
InChIKeyZJYBLPJAQHXXRS-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.36
Rot. Bonds3

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

1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112659) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112659
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIInChI=1S/C23H16N4O3/c24-13-17-18-11-6-12-26(18)20(21(28)25-14-7-2-1-3-8-14)19(17)27-22(29)15-9-4-5-10-16(15)23(27)30/h1-5,7-10H,6,11-12H2,(H,25,28)
InChIKeyZJYBLPJAQHXXRS-UHFFFAOYSA-N
XLogP3.36
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.36
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

1-cyano-2-(naphthalen-2-ylmethylideneamino)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137640436
1-cyano-N-(4-methylphenyl)-2-(naphthalen-2-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137649633
1-cyano-N-phenyl-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137652097
1-cyano-N-(4-methylphenyl)-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137653651
2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155523362
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155531595
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534811
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
CID 164608771
2-(4-Fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164624341

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112659) is 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccccc2)n2c1CCC2.
What is the InChIKey of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is ZJYBLPJAQHXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c24-13-17-18-11-6-12-26(18)20(21(28)25-14-7-2-1-3-8-14)19(17)27-22(29)15-9-4-5-10-16(15)23(27)30/h1-5,7-10H,6,11-12H2,(H,25,28).
What are the key properties of 1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-cyano-2-(1,3-dioxoisoindol-2-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.36, 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-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).