ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid

C25H30N2O3 — CID 90730563

IUPACethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
SMILESCC.CC.O=C(O)c1c(CN2CCCC2=O)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H18N2O3.2C2H6/c24-18-11-6-12-23(18)13-16-19(21(25)26)15-9-4-5-10-17(15)22-20(16)14-7-2-1-3-8-14;2*1-2/h1-5,7-10H,6,11-13H2,(H,25,26);2*1-2H3
InChIKeyTZDBRUQRGBCXIE-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.77
Rot. Bonds4

About ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid

ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid (PubChem CID 90730563) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Nameethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
PubChem CID90730563
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nameethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
SMILESCC.CC.O=C(O)c1c(CN2CCCC2=O)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H18N2O3.2C2H6/c24-18-11-6-12-23(18)13-16-19(21(25)26)15-9-4-5-10-17(15)22-20(16)14-7-2-1-3-8-14;2*1-2/h1-5,7-10H,6,11-13H2,(H,25,26);2*1-2H3
InChIKeyTZDBRUQRGBCXIE-UHFFFAOYSA-N
XLogP5.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid 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 ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid (CID 90730563) is ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid is CC.CC.O=C(O)c1c(CN2CCCC2=O)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The InChIKey is TZDBRUQRGBCXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3.2C2H6/c24-18-11-6-12-23(18)13-16-19(21(25)26)15-9-4-5-10-17(15)22-20(16)14-7-2-1-3-8-14;2*1-2/h1-5,7-10H,6,11-13H2,(H,25,26);2*1-2H3.
What are the key properties of ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 90730563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).