(5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

C26H41N3O2 — CID 16663105

About (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

(5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (PubChem CID 16663105) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
• PubChem CID: 16663105
• Molecular Formula: C26H41N3O2
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.32
• IUPAC Name: (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
• SMILES: CCCN(CC1CC1)C[C@@H]1CCC(=O)N1c1ccc(OCCCN2CCCC2C)cc1
• InChI: InChI=1S/C26H41N3O2/c1-3-15-27(19-22-7-8-22)20-24-11-14-26(30)29(24)23-9-12-25(13-10-23)31-18-5-17-28-16-4-6-21(28)2/h9-10,12-13,21-22,24H,3-8,11,14-20H2,1-2H3/t21?,24-/m0/s1
• InChIKey: QISXSGLIVSENFH-FHZUCYEKSA-N
• XLogP: 4.56
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (CID 16663105) is (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is CCCN(CC1CC1)C[C@@H]1CCC(=O)N1c1ccc(OCCCN2CCCC2C)cc1.

What is the InChIKey of (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?

The InChIKey is QISXSGLIVSENFH-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-3-15-27(19-22-7-8-22)20-24-11-14-26(30)29(24)23-9-12-25(13-10-23)31-18-5-17-28-16-4-6-21(28)2/h9-10,12-13,21-22,24H,3-8,11,14-20H2,1-2H3/t21?,24-/m0/s1.

What are the key properties of (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?

(5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one has a molecular weight of 427.63 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 16663105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).