1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid

C36H33N3O7 — CID 129167790

About 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid

1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid (PubChem CID 129167790) has the molecular formula C36H33N3O7 and a molecular weight of 619.67 g/mol. Its IUPAC name is 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
• PubChem CID: 129167790
• Molecular Formula: C36H33N3O7
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.23
• IUPAC Name: 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid
• SMILES: O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O)(c2ccccc2)C1
• InChI: InChI=1S/C36H33N3O7/c40-30-16-14-28(29-15-17-32(42)38-33(29)30)31(41)19-37-18-23-6-8-24(9-7-23)20-46-27-12-10-25(11-13-27)34(43)39-21-36(22-39,35(44)45)26-4-2-1-3-5-26/h1-17,31,37,40-41H,18-22H2,(H,38,42)(H,44,45)/t31-/m0/s1
• InChIKey: KJEFAEKHKMXTHF-HKBQPEDESA-N
• XLogP: 4.11
• TPSA: 152.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?

The IUPAC name of 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid (CID 129167790) is 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid is O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O)(c2ccccc2)C1.

What is the InChIKey of 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?

The InChIKey is KJEFAEKHKMXTHF-HKBQPEDESA-N. The full InChI is InChI=1S/C36H33N3O7/c40-30-16-14-28(29-15-17-32(42)38-33(29)30)31(41)19-37-18-23-6-8-24(9-7-23)20-46-27-12-10-25(11-13-27)34(43)39-21-36(22-39,35(44)45)26-4-2-1-3-5-26/h1-17,31,37,40-41H,18-22H2,(H,38,42)(H,44,45)/t31-/m0/s1.

What are the key properties of 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid?

1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 4.11, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]-3-phenylazetidine-3-carboxylic acid is sourced from PubChem (CID 129167790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).