methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C30H28FN3O5 — CID 69198130

About methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 69198130) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
• PubChem CID: 69198130
• Molecular Formula: C30H28FN3O5
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.20
• IUPAC Name: methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
• SMILES: COC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
• InChI: InChI=1S/C30H28FN3O5/c1-34(2)29(37)25(15-18-7-5-4-6-8-18)33-28(36)23-16-24(30(38)39-3)27(35)26-22(23)14-20(17-32-26)13-19-9-11-21(31)12-10-19/h4-12,14,16-17,25,35H,13,15H2,1-3H3,(H,33,36)
• InChIKey: ATGOGDHPOSGTGK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?

The IUPAC name of methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 69198130) is methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

What is the SMILES notation for methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?

The canonical SMILES for methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is COC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.

What is the InChIKey of methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?

The InChIKey is ATGOGDHPOSGTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-34(2)29(37)25(15-18-7-5-4-6-8-18)33-28(36)23-16-24(30(38)39-3)27(35)26-22(23)14-20(17-32-26)13-19-9-11-21(31)12-10-19/h4-12,14,16-17,25,35H,13,15H2,1-3H3,(H,33,36).

What are the key properties of methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?

methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 69198130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).