N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide

C₂₂H₃₃N₃O₂ — CID 52520619

About N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide

N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide (PubChem CID 52520619) has the molecular formula C₂₂H₃₃N₃O₂ and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
• PubChem CID: 52520619
• Molecular Formula: C₂₂H₃₃N₃O₂
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.26
• IUPAC Name: N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](N2[C@H](C)CC[C@@H]2C)C1
• InChI: InChI=1S/C22H33N3O2/c1-16-7-4-5-9-20(16)22(27)23-13-12-21(26)24-14-6-8-19(15-24)25-17(2)10-11-18(25)3/h4-5,7,9,17-19H,6,8,10-15H2,1-3H3,(H,23,27)/t17-,18+,19-/m0/s1
• InChIKey: LOCZLRVSYOEEJW-OTWHNJEPSA-N
• XLogP: 2.98
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?

The IUPAC name of N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide (CID 52520619) is N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?

The canonical SMILES for N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](N2[C@H](C)CC[C@@H]2C)C1.

What is the InChIKey of N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?

The InChIKey is LOCZLRVSYOEEJW-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16-7-4-5-9-20(16)22(27)23-13-12-21(26)24-14-6-8-19(15-24)25-17(2)10-11-18(25)3/h4-5,7,9,17-19H,6,8,10-15H2,1-3H3,(H,23,27)/t17-,18+,19-/m0/s1.

What are the key properties of N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?

N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 371.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 52520619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 52520619 — identifiers, structure, computed properties (public domain)

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