2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

C24H17BrClN3O5 — CID 45256528

About 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45256528) has the molecular formula C24H17BrClN3O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
• PubChem CID: 45256528
• Molecular Formula: C24H17BrClN3O5
• Molecular Weight: 542.77 g/mol
• Exact Mass: 541.00
• IUPAC Name: 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ccc(Br)cn2)cc1)C(=O)O
• InChI: InChI=1S/C24H17BrClN3O5/c25-15-3-8-21(27-12-15)34-17-5-1-13(2-6-17)9-20(24(32)33)29-22-18(23(30)31)11-14-10-16(26)4-7-19(14)28-22/h1-8,10-12,20H,9H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
• InChIKey: XPZAEQZCQHBWDG-FQEVSTJZSA-N
• XLogP: 5.64
• TPSA: 121.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?

The IUPAC name of 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45256528) is 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?

The canonical SMILES for 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(Oc2ccc(Br)cn2)cc1)C(=O)O.

What is the InChIKey of 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?

The InChIKey is XPZAEQZCQHBWDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17BrClN3O5/c25-15-3-8-21(27-12-15)34-17-5-1-13(2-6-17)9-20(24(32)33)29-22-18(23(30)31)11-14-10-16(26)4-7-19(14)28-22/h1-8,10-12,20H,9H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1.

What are the key properties of 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?

2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 542.77 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45256528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).