1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide

C24H21N3O3 — CID 11538566

IUPAC1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H21N3O3/c25-23(29)21-6-3-15-27(21)24(30)18-9-7-17(8-10-18)22(28)14-13-19-12-11-16-4-1-2-5-20(16)26-19/h1-2,4-5,7-14,21H,3,6,15H2,(H2,25,29)/b14-13+
InChIKeyBCVREBPAJZUQAX-BUHFOSPRSA-N
MW399.45 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide

1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 11538566) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID11538566
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H21N3O3/c25-23(29)21-6-3-15-27(21)24(30)18-9-7-17(8-10-18)22(28)14-13-19-12-11-16-4-1-2-5-20(16)26-19/h1-2,4-5,7-14,21H,3,6,15H2,(H2,25,29)/b14-13+
InChIKeyBCVREBPAJZUQAX-BUHFOSPRSA-N
XLogP3.22
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide (CID 11538566) is 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is BCVREBPAJZUQAX-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21N3O3/c25-23(29)21-6-3-15-27(21)24(30)18-9-7-17(8-10-18)22(28)14-13-19-12-11-16-4-1-2-5-20(16)26-19/h1-2,4-5,7-14,21H,3,6,15H2,(H2,25,29)/b14-13+.
What are the key properties of 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide?
1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11538566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).