2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C31H25ClN4O3 — CID 45112548

IUPAC2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25ClN4O3/c1-19(20-9-11-22(12-10-20)29(37)21-6-3-2-4-7-21)30(38)35-27-25(18-33)26-8-5-17-36(26)28(27)31(39)34-24-15-13-23(32)14-16-24/h2-4,6-7,9-16,19H,5,8,17H2,1H3,(H,34,39)(H,35,38)
InChIKeyHWEJEMQLZFYNBV-UHFFFAOYSA-N
MW537.02 g/mol
LogP6.18
Rot. Bonds7

About 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112548) has the molecular formula C31H25ClN4O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112548
Molecular FormulaC31H25ClN4O3
Molecular Weight537.02 g/mol
Exact Mass536.16
IUPAC Name2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25ClN4O3/c1-19(20-9-11-22(12-10-20)29(37)21-6-3-2-4-7-21)30(38)35-27-25(18-33)26-8-5-17-36(26)28(27)31(39)34-24-15-13-23(32)14-16-24/h2-4,6-7,9-16,19H,5,8,17H2,1H3,(H,34,39)(H,35,38)
InChIKeyHWEJEMQLZFYNBV-UHFFFAOYSA-N
XLogP6.18
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112548) is 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC(C(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is HWEJEMQLZFYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O3/c1-19(20-9-11-22(12-10-20)29(37)21-6-3-2-4-7-21)30(38)35-27-25(18-33)26-8-5-17-36(26)28(27)31(39)34-24-15-13-23(32)14-16-24/h2-4,6-7,9-16,19H,5,8,17H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).