3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid

C26H31BrN4O3 — CID 175804026

About 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid

3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid (PubChem CID 175804026) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175804026
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1cc(CN(Cc2cn(C(C)C)c3cc(Br)ccc3c2=O)C2CCCN(C(=O)O)C2)ccn1
• InChI: InChI=1S/C26H31BrN4O3/c1-17(2)31-15-20(25(32)23-7-6-21(27)12-24(23)31)14-30(13-19-8-9-28-18(3)11-19)22-5-4-10-29(16-22)26(33)34/h6-9,11-12,15,17,22H,4-5,10,13-14,16H2,1-3H3,(H,33,34)
• InChIKey: ZJJLPHLOFLHMBR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid (CID 175804026) is 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid is Cc1cc(CN(Cc2cn(C(C)C)c3cc(Br)ccc3c2=O)C2CCCN(C(=O)O)C2)ccn1.

What is the InChIKey of 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?

The InChIKey is ZJJLPHLOFLHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-17(2)31-15-20(25(32)23-7-6-21(27)12-24(23)31)14-30(13-19-8-9-28-18(3)11-19)22-5-4-10-29(16-22)26(33)34/h6-9,11-12,15,17,22H,4-5,10,13-14,16H2,1-3H3,(H,33,34).

What are the key properties of 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?

3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 527.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-bromo-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175804026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).