4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

C24H33BrN4O6 — CID 71259038

About 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (PubChem CID 71259038) has the molecular formula C24H33BrN4O6 and a molecular weight of 553.45 g/mol. Its IUPAC name is 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• PubChem CID: 71259038
• Molecular Formula: C24H33BrN4O6
• Molecular Weight: 553.45 g/mol
• Exact Mass: 552.16
• IUPAC Name: 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• SMILES: COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cncc(Br)c1
• InChI: InChI=1S/C24H33BrN4O6/c1-35-22(31)12-20(18-11-19(25)14-26-13-18)27-23(32)17-3-2-8-29(15-17)21(30)5-4-16-6-9-28(10-7-16)24(33)34/h11,13-14,16-17,20H,2-10,12,15H2,1H3,(H,27,32)(H,33,34)/t17-,20?/m1/s1
• InChIKey: ZKBNGDLNHXVJCN-DIAVIDTQSA-N
• XLogP: 2.97
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (CID 71259038) is 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cncc(Br)c1.

What is the InChIKey of 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The InChIKey is ZKBNGDLNHXVJCN-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H33BrN4O6/c1-35-22(31)12-20(18-11-19(25)14-26-13-18)27-23(32)17-3-2-8-29(15-17)21(30)5-4-16-6-9-28(10-7-16)24(33)34/h11,13-14,16-17,20H,2-10,12,15H2,1H3,(H,27,32)(H,33,34)/t17-,20?/m1/s1.

What are the key properties of 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid has a molecular weight of 553.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-3-[[1-(5-bromo-3-pyridinyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71259038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).