sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate

C26H26BrClN3NaO3 — CID 142451498

About sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate

sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate (PubChem CID 142451498) has the molecular formula C26H26BrClN3NaO3 and a molecular weight of 566.86 g/mol. Its IUPAC name is sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate.

Molecular Properties

• Compound Name: sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
• PubChem CID: 142451498
• Molecular Formula: C26H26BrClN3NaO3
• Molecular Weight: 566.86 g/mol
• Exact Mass: 565.07
• IUPAC Name: sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
• SMILES: Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)[O-])c1ccccc1Cl.[Na+]
• InChI: InChI=1S/C26H27BrClN3O3.Na/c1-16-24(20-14-18(27)9-10-22(20)30-25(16)31-12-4-5-13-31)26(34)29-15-17(8-11-23(32)33)19-6-2-3-7-21(19)28;/h2-3,6-7,9-10,14,17H,4-5,8,11-13,15H2,1H3,(H,29,34)(H,32,33);/q;+1/p-1
• InChIKey: GJYLVRQMHFZPIG-UHFFFAOYSA-M
• XLogP: 1.61
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?

The IUPAC name of sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate (CID 142451498) is sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate.

What is the SMILES notation for sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?

The canonical SMILES for sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate is Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)[O-])c1ccccc1Cl.[Na+].

What is the InChIKey of sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?

The InChIKey is GJYLVRQMHFZPIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27BrClN3O3.Na/c1-16-24(20-14-18(27)9-10-22(20)30-25(16)31-12-4-5-13-31)26(34)29-15-17(8-11-23(32)33)19-6-2-3-7-21(19)28;/h2-3,6-7,9-10,14,17H,4-5,8,11-13,15H2,1H3,(H,29,34)(H,32,33);/q;+1/p-1.

What are the key properties of sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?

sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate has a molecular weight of 566.86 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate is sourced from PubChem (CID 142451498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).