N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide

C36H44N4O5 — CID 142495336

About N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide

N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 142495336) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
• PubChem CID: 142495336
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
• SMILES: COc1cc2c(NCC3CCC(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C36H44N4O5/c1-24-6-15-33(45-24)32-21-30(37-23-25-7-9-26(10-8-25)27-11-13-28(14-12-27)36(41)39-42)29-20-34(43-2)35(22-31(29)38-32)44-19-5-18-40-16-3-4-17-40/h6,11-15,20-22,25-26,42H,3-5,7-10,16-19,23H2,1-2H3,(H,37,38)(H,39,41)
• InChIKey: FSACPLDXILRSSO-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 109.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?

The IUPAC name of N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide (CID 142495336) is N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?

The canonical SMILES for N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide is COc1cc2c(NCC3CCC(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?

The InChIKey is FSACPLDXILRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-24-6-15-33(45-24)32-21-30(37-23-25-7-9-26(10-8-25)27-11-13-28(14-12-27)36(41)39-42)29-20-34(43-2)35(22-31(29)38-32)44-19-5-18-40-16-3-4-17-40/h6,11-15,20-22,25-26,42H,3-5,7-10,16-19,23H2,1-2H3,(H,37,38)(H,39,41).

What are the key properties of N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?

N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 612.77 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 142495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).