[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate

C24H25N3O3 — CID 55503570

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)Cc1cccc2cccnc12
InChIInChI=1S/C24H25N3O3/c1-17-14-20(27-12-2-3-13-27)9-10-21(17)26-22(28)16-30-23(29)15-19-7-4-6-18-8-5-11-25-24(18)19/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,28)
InChIKeyOXSCLJHLNFFETF-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.87
Rot. Bonds6

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate (PubChem CID 55503570) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
PubChem CID55503570
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)Cc1cccc2cccnc12
InChIInChI=1S/C24H25N3O3/c1-17-14-20(27-12-2-3-13-27)9-10-21(17)26-22(28)16-30-23(29)15-19-7-4-6-18-8-5-11-25-24(18)19/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,28)
InChIKeyOXSCLJHLNFFETF-UHFFFAOYSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate (CID 55503570) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate is Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)Cc1cccc2cccnc12.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The InChIKey is OXSCLJHLNFFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-14-20(27-12-2-3-13-27)9-10-21(17)26-22(28)16-30-23(29)15-19-7-4-6-18-8-5-11-25-24(18)19/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate has a molecular weight of 403.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate is sourced from PubChem (CID 55503570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).