(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide

C21H18BrN3O3 — CID 97000083

IUPAC(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)c2cccnc12
InChIInChI=1S/C21H18BrN3O3/c1-28-18-9-8-16(13-5-4-11-23-19(13)18)24-20(26)14-10-12-25(21(14)27)17-7-3-2-6-15(17)22/h2-9,11,14H,10,12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyGXOXWPDVRSGKJN-CQSZACIVSA-N
MW440.30 g/mol
LogP4.00
Rot. Bonds4

About (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide

(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 97000083) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID97000083
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)c2cccnc12
InChIInChI=1S/C21H18BrN3O3/c1-28-18-9-8-16(13-5-4-11-23-19(13)18)24-20(26)14-10-12-25(21(14)27)17-7-3-2-6-15(17)22/h2-9,11,14H,10,12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyGXOXWPDVRSGKJN-CQSZACIVSA-N
XLogP4.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide (CID 97000083) is (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)c2cccnc12.
What is the InChIKey of (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GXOXWPDVRSGKJN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-28-18-9-8-16(13-5-4-11-23-19(13)18)24-20(26)14-10-12-25(21(14)27)17-7-3-2-6-15(17)22/h2-9,11,14H,10,12H2,1H3,(H,24,26)/t14-/m1/s1.
What are the key properties of (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide?
(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97000083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).