N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide

C36H39FN6O5 — CID 141406126

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide (PubChem CID 141406126) has the molecular formula C36H39FN6O5 and a molecular weight of 654.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide
• PubChem CID: 141406126
• Molecular Formula: C36H39FN6O5
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.30
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccncc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C36H39FN6O5/c1-23-11-17-42(18-12-23)16-5-19-47-33-22-29-27(21-32(33)46-4)30(10-15-39-29)48-31-7-6-25(20-28(31)37)40-35(44)34-24(2)43(36(45)41(34)3)26-8-13-38-14-9-26/h6-10,13-15,20-23H,5,11-12,16-19H2,1-4H3,(H,40,44)
• InChIKey: VGEJSACVXAATMG-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide (CID 141406126) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccncc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide?

The InChIKey is VGEJSACVXAATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O5/c1-23-11-17-42(18-12-23)16-5-19-47-33-22-29-27(21-32(33)46-4)30(10-15-39-29)48-31-7-6-25(20-28(31)37)40-35(44)34-24(2)43(36(45)41(34)3)26-8-13-38-14-9-26/h6-10,13-15,20-23H,5,11-12,16-19H2,1-4H3,(H,40,44).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide has a molecular weight of 654.74 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide is sourced from PubChem (CID 141406126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).