9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)

C50H65N3O9 — CID 157245633

About 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)

9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane) (PubChem CID 157245633) has the molecular formula C50H65N3O9 and a molecular weight of 852.08 g/mol. Its IUPAC name is 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane).

Molecular Properties

• Compound Name: 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)
• PubChem CID: 157245633
• Molecular Formula: C50H65N3O9
• Molecular Weight: 852.08 g/mol
• Exact Mass: 851.47
• IUPAC Name: 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)
• SMILES: CC1CCCO1.CC1CCCO1.CO.CO.O=C(CCCCCCCC(=O)c1ccc(C(C(=O)Cc2cccc3cccnc23)C(=O)Cc2cccc3cccnc23)cc1)NO
• InChI: InChI=1S/C38H37N3O5.2C5H10O.2CH4O/c42-32(16-4-2-1-3-5-17-35(45)41-46)26-18-20-27(21-19-26)36(33(43)24-30-12-6-10-28-14-8-22-39-37(28)30)34(44)25-31-13-7-11-29-15-9-23-40-38(29)31;2*1-5-3-2-4-6-5;2*1-2/h6-15,18-23,36,46H,1-5,16-17,24-25H2,(H,41,45);2*5H,2-4H2,1H3;2*2H,1H3
• InChIKey: AVSMSSDFBGRUGI-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 185.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.08
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)?

The IUPAC name of 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane) (CID 157245633) is 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane).

What is the SMILES notation for 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)?

The canonical SMILES for 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane) is CC1CCCO1.CC1CCCO1.CO.CO.O=C(CCCCCCCC(=O)c1ccc(C(C(=O)Cc2cccc3cccnc23)C(=O)Cc2cccc3cccnc23)cc1)NO.

What is the InChIKey of 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)?

The InChIKey is AVSMSSDFBGRUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O5.2C5H10O.2CH4O/c42-32(16-4-2-1-3-5-17-35(45)41-46)26-18-20-27(21-19-26)36(33(43)24-30-12-6-10-28-14-8-22-39-37(28)30)34(44)25-31-13-7-11-29-15-9-23-40-38(29)31;2*1-5-3-2-4-6-5;2*1-2/h6-15,18-23,36,46H,1-5,16-17,24-25H2,(H,41,45);2*5H,2-4H2,1H3;2*2H,1H3.

What are the key properties of 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)?

9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane) has a molecular weight of 852.08 g/mol, XLogP of 8.50, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane) is sourced from PubChem (CID 157245633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).