methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C25H33ClN2O3 — CID 58216096

About methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216096) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58216096
• Molecular Formula: C25H33ClN2O3
• Molecular Weight: 445.00 g/mol
• Exact Mass: 444.22
• IUPAC Name: methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCn2c(CN3CCC[C@@H]3CC(C)C)c(Cl)cc(C)c2=O)cc1
• InChI: InChI=1S/C25H33ClN2O3/c1-17(2)14-21-6-5-12-27(21)16-23-22(26)15-18(3)24(29)28(23)13-11-19-7-9-20(10-8-19)25(30)31-4/h7-10,15,17,21H,5-6,11-14,16H2,1-4H3/t21-/m1/s1
• InChIKey: DVKOOMKVKDIQMD-OAQYLSRUSA-N
• XLogP: 4.85
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216096) is methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(CN3CCC[C@@H]3CC(C)C)c(Cl)cc(C)c2=O)cc1.

What is the InChIKey of methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is DVKOOMKVKDIQMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-17(2)14-21-6-5-12-27(21)16-23-22(26)15-18(3)24(29)28(23)13-11-19-7-9-20(10-8-19)25(30)31-4/h7-10,15,17,21H,5-6,11-14,16H2,1-4H3/t21-/m1/s1.

What are the key properties of methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 445.00 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).