N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

C₂₇H₃₀N₄O₃ — CID 46881698

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (PubChem CID 46881698) has the molecular formula C₂₇H₃₀N₄O₃ and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• PubChem CID: 46881698
• Molecular Formula: C₂₇H₃₀N₄O₃
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• SMILES: O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
• InChI: InChI=1S/C27H30N4O3/c32-25(22-7-4-13-28-16-22)17-29-14-12-20-8-10-24(11-9-20)30-26(33)19-31-18-23(15-27(31)34)21-5-2-1-3-6-21/h1-11,13,16,23,25,29,32H,12,14-15,17-19H2,(H,30,33)/t23?,25-/m0/s1
• InChIKey: RTSLMYXQERUVCS-YNMFNDETSA-N
• XLogP: 2.90
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?

The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (CID 46881698) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.

What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?

The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.

What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?

The InChIKey is RTSLMYXQERUVCS-YNMFNDETSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25(22-7-4-13-28-16-22)17-29-14-12-20-8-10-24(11-9-20)30-26(33)19-31-18-23(15-27(31)34)21-5-2-1-3-6-21/h1-11,13,16,23,25,29,32H,12,14-15,17-19H2,(H,30,33)/t23?,25-/m0/s1.

What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 46881698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46881698 — identifiers, structure, computed properties (public domain)

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