N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C25H33IN4O3 — CID 111526654

About N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526654) has the molecular formula C25H33IN4O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111526654
• Molecular Formula: C25H33IN4O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.16
• IUPAC Name: N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)N1CCC(COCc2ccccc2)C1.I
• InChI: InChI=1S/C25H32N4O3.HI/c1-26-25(29-13-11-20(16-29)18-31-17-19-5-3-2-4-6-19)27-12-14-32-22-8-9-23-21(15-22)7-10-24(30)28-23;/h2-6,8-9,15,20H,7,10-14,16-18H2,1H3,(H,26,27)(H,28,30);1H
• InChIKey: JQROBGNREPGIJT-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526654) is N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)N1CCC(COCc2ccccc2)C1.I.

What is the InChIKey of N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is JQROBGNREPGIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.HI/c1-26-25(29-13-11-20(16-29)18-31-17-19-5-3-2-4-6-19)27-12-14-32-22-8-9-23-21(15-22)7-10-24(30)28-23;/h2-6,8-9,15,20H,7,10-14,16-18H2,1H3,(H,26,27)(H,28,30);1H.

What are the key properties of N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).