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

C23H15ClN4O3 — CID 45112661

IUPACN-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIInChI=1S/C23H15ClN4O3/c24-13-7-9-14(10-8-13)26-21(29)20-19(17(12-25)18-6-3-11-27(18)20)28-22(30)15-4-1-2-5-16(15)23(28)31/h1-2,4-5,7-10H,3,6,11H2,(H,26,29)
InChIKeyHLZXWOVMJSPVES-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.01
Rot. Bonds3

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

N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112661) has the molecular formula C23H15ClN4O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112661
Molecular FormulaC23H15ClN4O3
Molecular Weight430.85 g/mol
Exact Mass430.08
IUPAC NameN-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIInChI=1S/C23H15ClN4O3/c24-13-7-9-14(10-8-13)26-21(29)20-19(17(12-25)18-6-3-11-27(18)20)28-22(30)15-4-1-2-5-16(15)23(28)31/h1-2,4-5,7-10H,3,6,11H2,(H,26,29)
InChIKeyHLZXWOVMJSPVES-UHFFFAOYSA-N
XLogP4.01
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.01
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 N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112661) is N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2.
What is the InChIKey of N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is HLZXWOVMJSPVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O3/c24-13-7-9-14(10-8-13)26-21(29)20-19(17(12-25)18-6-3-11-27(18)20)28-22(30)15-4-1-2-5-16(15)23(28)31/h1-2,4-5,7-10H,3,6,11H2,(H,26,29).
What are the key properties of N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 430.85 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-cyano-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).