5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C36H48N4O5 — CID 24811776

About 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 24811776) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 24811776
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: CN(CCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCC2)o1
• InChI: InChI=1S/C36H48N4O5/c1-40(25-28-23-38-35(45-28)36(44,27-15-9-10-16-27)26-13-7-6-8-14-26)22-12-5-3-2-4-11-21-37-24-32(42)29-17-19-31(41)34-30(29)18-20-33(43)39-34/h6-8,13-14,17-20,23,27,32,37,41-42,44H,2-5,9-12,15-16,21-22,24-25H2,1H3,(H,39,43)/t32?,36-/m0/s1
• InChIKey: WXVYZQHKAJNIRF-UYQMNGSLSA-N
• XLogP: 5.74
• TPSA: 134.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 24811776) is 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCC2)o1.

What is the InChIKey of 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is WXVYZQHKAJNIRF-UYQMNGSLSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-40(25-28-23-38-35(45-28)36(44,27-15-9-10-16-27)26-13-7-6-8-14-26)22-12-5-3-2-4-11-21-37-24-32(42)29-17-19-31(41)34-30(29)18-20-33(43)39-34/h6-8,13-14,17-20,23,27,32,37,41-42,44H,2-5,9-12,15-16,21-22,24-25H2,1H3,(H,39,43)/t32?,36-/m0/s1.

What are the key properties of 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 616.80 g/mol, XLogP of 5.74, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 24811776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).