4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane

C27H40FN3O4 — CID 145147663

About 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane

4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane (PubChem CID 145147663) has the molecular formula C27H40FN3O4 and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane
• PubChem CID: 145147663
• Molecular Formula: C27H40FN3O4
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.30
• IUPAC Name: 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane
• SMILES: COC.COc1ccc2ncc(F)c(C(O)CCN3CCN(CC4CCCCC4)CC3C=O)c2c1
• InChI: InChI=1S/C25H34FN3O3.C2H6O/c1-32-20-7-8-23-21(13-20)25(22(26)14-27-23)24(31)9-10-29-12-11-28(16-19(29)17-30)15-18-5-3-2-4-6-18;1-3-2/h7-8,13-14,17-19,24,31H,2-6,9-12,15-16H2,1H3;1-2H3
• InChIKey: ZWUSUHAMOIKLJN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane?

The IUPAC name of 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane (CID 145147663) is 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane.

What is the SMILES notation for 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane?

The canonical SMILES for 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane is COC.COc1ccc2ncc(F)c(C(O)CCN3CCN(CC4CCCCC4)CC3C=O)c2c1.

What is the InChIKey of 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane?

The InChIKey is ZWUSUHAMOIKLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3.C2H6O/c1-32-20-7-8-23-21(13-20)25(22(26)14-27-23)24(31)9-10-29-12-11-28(16-19(29)17-30)15-18-5-3-2-4-6-18;1-3-2/h7-8,13-14,17-19,24,31H,2-6,9-12,15-16H2,1H3;1-2H3.

What are the key properties of 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane?

4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane has a molecular weight of 489.63 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane is sourced from PubChem (CID 145147663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).