7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide

C28H36N4O5 — CID 67550766

About 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide

7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide (PubChem CID 67550766) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
• PubChem CID: 67550766
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
• SMILES: COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCC[C@@]1(C)CNCC(C)O1
• InChI: InChI=1S/C28H36N4O5/c1-17-13-30-16-28(3,37-17)9-6-10-36-25-12-23-20(11-24(25)35-4)26(21(14-31-23)27(29)34)32-22-8-5-7-19(15-33)18(22)2/h5,7-8,11-12,14,17,30,33H,6,9-10,13,15-16H2,1-4H3,(H2,29,34)(H,31,32)/t17?,28-/m0/s1
• InChIKey: ZUIVUYBOEYKQBV-SNCIIYAQSA-N
• XLogP: 3.81
• TPSA: 127.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?

The IUPAC name of 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide (CID 67550766) is 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide.

What is the SMILES notation for 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?

The canonical SMILES for 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide is COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCC[C@@]1(C)CNCC(C)O1.

What is the InChIKey of 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?

The InChIKey is ZUIVUYBOEYKQBV-SNCIIYAQSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17-13-30-16-28(3,37-17)9-6-10-36-25-12-23-20(11-24(25)35-4)26(21(14-31-23)27(29)34)32-22-8-5-7-19(15-33)18(22)2/h5,7-8,11-12,14,17,30,33H,6,9-10,13,15-16H2,1-4H3,(H2,29,34)(H,31,32)/t17?,28-/m0/s1.

What are the key properties of 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?

7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 67550766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).