4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

C29H36FN5O4 — CID 163790632

About 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 163790632) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 163790632
• Molecular Formula: C29H36FN5O4
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.28
• IUPAC Name: 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c(F)cnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C29H36FN5O4/c1-21-4-6-22(7-5-21)32-29(36)35-11-9-34(10-12-35)28-23-18-26(37-2)27(19-25(23)31-20-24(28)30)39-15-3-8-33-13-16-38-17-14-33/h4-7,18-20H,3,8-17H2,1-2H3,(H,32,36)
• InChIKey: MWJYIENVZQLUPO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 163790632) is 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c(F)cnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The InChIKey is MWJYIENVZQLUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-21-4-6-22(7-5-21)32-29(36)35-11-9-34(10-12-35)28-23-18-26(37-2)27(19-25(23)31-20-24(28)30)39-15-3-8-33-13-16-38-17-14-33/h4-7,18-20H,3,8-17H2,1-2H3,(H,32,36).

What are the key properties of 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?

4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 163790632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).