sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate

C30H30N3NaO7 — CID 70164492

About sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate

sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate (PubChem CID 70164492) has the molecular formula C30H30N3NaO7 and a molecular weight of 567.57 g/mol. Its IUPAC name is sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
• PubChem CID: 70164492
• Molecular Formula: C30H30N3NaO7
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.20
• IUPAC Name: sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
• SMILES: O=C([O-])CNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.[Na+]
• InChI: InChI=1S/C30H31N3O7.Na/c34-18-22(32-16-23(35)19-39-24-4-2-1-3-5-24)14-20-6-9-25(10-7-20)40-28-12-13-31-27-15-21(8-11-26(27)28)30(38)33-17-29(36)37;/h1-13,15,22-23,32,34-35H,14,16-19H2,(H,33,38)(H,36,37);/q;+1/p-1/t22-,23-;/m0./s1
• InChIKey: GBTCZURNFRSPOT-SJEIDVEUSA-M
• XLogP: -1.56
• TPSA: 153.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate?

The IUPAC name of sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate (CID 70164492) is sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate.

What is the SMILES notation for sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate?

The canonical SMILES for sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate is O=C([O-])CNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.[Na+].

What is the InChIKey of sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate?

The InChIKey is GBTCZURNFRSPOT-SJEIDVEUSA-M. The full InChI is InChI=1S/C30H31N3O7.Na/c34-18-22(32-16-23(35)19-39-24-4-2-1-3-5-24)14-20-6-9-25(10-7-20)40-28-12-13-31-27-15-21(8-11-26(27)28)30(38)33-17-29(36)37;/h1-13,15,22-23,32,34-35H,14,16-19H2,(H,33,38)(H,36,37);/q;+1/p-1/t22-,23-;/m0./s1.

What are the key properties of sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate?

sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate has a molecular weight of 567.57 g/mol, XLogP of -1.56, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate is sourced from PubChem (CID 70164492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).