2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide

C31H44N4O4 — CID 146229061

About 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide

2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide (PubChem CID 146229061) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide
• PubChem CID: 146229061
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide
• SMILES: CCCCCCCN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4CC(N)=O)cc3)cn2)CC1
• InChI: InChI=1S/C31H44N4O4/c1-2-3-4-5-6-15-34-16-13-23(14-17-34)22-39-30-12-11-26(20-33-30)24-7-9-25(10-8-24)31(38)35-21-28(36)18-27(35)19-29(32)37/h7-12,20,23,27-28,36H,2-6,13-19,21-22H2,1H3,(H2,32,37)/t27-,28+/m0/s1
• InChIKey: NCRTWRCEXAAZSP-WUFINQPMSA-N
• XLogP: 4.26
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide?

The IUPAC name of 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide (CID 146229061) is 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide.

What is the SMILES notation for 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide?

The canonical SMILES for 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide is CCCCCCCN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4CC(N)=O)cc3)cn2)CC1.

What is the InChIKey of 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide?

The InChIKey is NCRTWRCEXAAZSP-WUFINQPMSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-2-3-4-5-6-15-34-16-13-23(14-17-34)22-39-30-12-11-26(20-33-30)24-7-9-25(10-8-24)31(38)35-21-28(36)18-27(35)19-29(32)37/h7-12,20,23,27-28,36H,2-6,13-19,21-22H2,1H3,(H2,32,37)/t27-,28+/m0/s1.

What are the key properties of 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide?

2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide has a molecular weight of 536.72 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide is sourced from PubChem (CID 146229061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).