oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C34H41N3O5 — CID 2966031

About oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2966031) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2966031
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCC2CCCO2)C(c2ccc(N3CCOCC3)cc2)C2=C(CC(c3ccc(N(C)C)cc3)CC2=O)N1
• InChI: InChI=1S/C34H41N3O5/c1-22-31(34(39)42-21-28-5-4-16-41-28)32(24-8-12-27(13-9-24)37-14-17-40-18-15-37)33-29(35-22)19-25(20-30(33)38)23-6-10-26(11-7-23)36(2)3/h6-13,25,28,32,35H,4-5,14-21H2,1-3H3
• InChIKey: IUWKOHDYTQKQJZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2966031) is oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccc(N3CCOCC3)cc2)C2=C(CC(c3ccc(N(C)C)cc3)CC2=O)N1.

What is the InChIKey of oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is IUWKOHDYTQKQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-22-31(34(39)42-21-28-5-4-16-41-28)32(24-8-12-27(13-9-24)37-14-17-40-18-15-37)33-29(35-22)19-25(20-30(33)38)23-6-10-26(11-7-23)36(2)3/h6-13,25,28,32,35H,4-5,14-21H2,1-3H3.

What are the key properties of oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-4-(4-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2966031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).