2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C25H18ClN3O7 — CID 68631565

About 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 68631565) has the molecular formula C25H18ClN3O7 and a molecular weight of 507.89 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
• PubChem CID: 68631565
• Molecular Formula: C25H18ClN3O7
• Molecular Weight: 507.89 g/mol
• Exact Mass: 507.08
• IUPAC Name: 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(Oc2ncccc2C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C25H18ClN3O7/c26-15-5-8-19-14(11-15)12-18(24(32)33)21(28-19)29-20(25(34)35)10-13-3-6-16(7-4-13)36-22-17(23(30)31)2-1-9-27-22/h1-9,11-12,20H,10H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: NGEFANRWRSEUFV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 158.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 68631565) is 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

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

The canonical SMILES for 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(Oc2ncccc2C(=O)O)cc1)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?

The InChIKey is NGEFANRWRSEUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O7/c26-15-5-8-19-14(11-15)12-18(24(32)33)21(28-19)29-20(25(34)35)10-13-3-6-16(7-4-13)36-22-17(23(30)31)2-1-9-27-22/h1-9,11-12,20H,10H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35).

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

2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 507.89 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 68631565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).