N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide

C34H35Cl2FN4O4 — CID 90646814

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 90646814) has the molecular formula C34H35Cl2FN4O4 and a molecular weight of 653.58 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 90646814
• Molecular Formula: C34H35Cl2FN4O4
• Molecular Weight: 653.58 g/mol
• Exact Mass: 652.20
• IUPAC Name: N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4c(Cl)cccc4Cl)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C34H35Cl2FN4O4/c1-22-10-14-41(15-11-22)13-4-16-44-33-20-29-24(19-32(33)43-2)30(9-12-38-29)45-31-8-7-23(17-28(31)37)18-34(42)40-39-21-25-26(35)5-3-6-27(25)36/h3,5-9,12,17,19-22H,4,10-11,13-16,18H2,1-2H3,(H,40,42)/b39-21+
• InChIKey: BCUIXELXPWRNHG-LALXJTNGSA-N
• XLogP: 7.68
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.58
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide (CID 90646814) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide is COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4c(Cl)cccc4Cl)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is BCUIXELXPWRNHG-LALXJTNGSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O4/c1-22-10-14-41(15-11-22)13-4-16-44-33-20-29-24(19-32(33)43-2)30(9-12-38-29)45-31-8-7-23(17-28(31)37)18-34(42)40-39-21-25-26(35)5-3-6-27(25)36/h3,5-9,12,17,19-22H,4,10-11,13-16,18H2,1-2H3,(H,40,42)/b39-21+.

What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide?

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 653.58 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 90646814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).