N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29N3O4 — CID 91668899

About N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668899) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668899
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(O[C@@H]4CCOC4)c3)C2)cc1
• InChI: InChI=1S/C23H29N3O4/c1-16(25-17(2)27)18-3-5-20(6-4-18)29-21-8-11-26(14-21)19-7-10-24-23(13-19)30-22-9-12-28-15-22/h3-7,10,13,16,21-22H,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t16-,21+,22+/m0/s1
• InChIKey: JIGBHQNKFNEDBF-KNXBSLHKSA-N
• XLogP: 3.10
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668899) is N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(O[C@@H]4CCOC4)c3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is JIGBHQNKFNEDBF-KNXBSLHKSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(25-17(2)27)18-3-5-20(6-4-18)29-21-8-11-26(14-21)19-7-10-24-23(13-19)30-22-9-12-28-15-22/h3-7,10,13,16,21-22H,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t16-,21+,22+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 411.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).