(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

C₂₁H₂₇N₃O₂ — CID 26355058

About (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 26355058) has the molecular formula C₂₁H₂₇N₃O₂ and a molecular weight of 353.47 g/mol. Its IUPAC name is (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
• PubChem CID: 26355058
• Molecular Formula: C₂₁H₂₇N₃O₂
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
• SMILES: COc1cccc(CCN2C(=O)CC[C@H]2CCNCc2ccccn2)c1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3/t19-/m0/s1
• InChIKey: YZEUHQXHGWIZCE-IBGZPJMESA-N
• XLogP: 2.80
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
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)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?

The IUPAC name of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (CID 26355058) is (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is COc1cccc(CCN2C(=O)CC[C@H]2CCNCc2ccccn2)c1.

What is the InChIKey of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?

The InChIKey is YZEUHQXHGWIZCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3/t19-/m0/s1.

What are the key properties of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?

(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 353.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 26355058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26355058 — identifiers, structure, computed properties (public domain)

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