butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C29H39N5O6 — CID 66651617

About butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 66651617) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 66651617
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CO)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H39N5O6/c1-3-4-16-40-29(38)33-14-12-32(13-15-33)28(37)26(20-35)31-27(36)25-18-22(34-11-10-23(19-34)39-2)17-24(30-25)21-8-6-5-7-9-21/h5-9,17-18,23,26,35H,3-4,10-16,19-20H2,1-2H3,(H,31,36)
• InChIKey: KJOKGYVQTWYFOH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 124.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 66651617) is butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CO)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is KJOKGYVQTWYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-3-4-16-40-29(38)33-14-12-32(13-15-33)28(37)26(20-35)31-27(36)25-18-22(34-11-10-23(19-34)39-2)17-24(30-25)21-8-6-5-7-9-21/h5-9,17-18,23,26,35H,3-4,10-16,19-20H2,1-2H3,(H,31,36).

What are the key properties of butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).