2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate

C25H41ClN6O5 — CID 69137456

About 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate

2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate (PubChem CID 69137456) has the molecular formula C25H41ClN6O5 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate.

Molecular Properties

• Compound Name: 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate
• PubChem CID: 69137456
• Molecular Formula: C25H41ClN6O5
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.28
• IUPAC Name: 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)OCCN2CCNCC2)C[C@@H]1OC
• InChI: InChI=1S/C25H41ClN6O5/c1-35-21-17-32(10-5-3-4-6-22(33)37-15-14-31-12-8-28-9-13-31)11-7-20(21)29-24(34)18-16-19(26)23(27)30-25(18)36-2/h16,20-21,28H,3-15,17H2,1-2H3,(H2,27,30)(H,29,34)/t20-,21+/m1/s1
• InChIKey: SWHQPBXGKDYGHD-RTWAWAEBSA-N
• XLogP: 1.15
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?

The IUPAC name of 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate (CID 69137456) is 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate.

What is the SMILES notation for 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?

The canonical SMILES for 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate is COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)OCCN2CCNCC2)C[C@@H]1OC.

What is the InChIKey of 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?

The InChIKey is SWHQPBXGKDYGHD-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H41ClN6O5/c1-35-21-17-32(10-5-3-4-6-22(33)37-15-14-31-12-8-28-9-13-31)11-7-20(21)29-24(34)18-16-19(26)23(27)30-25(18)36-2/h16,20-21,28H,3-15,17H2,1-2H3,(H2,27,30)(H,29,34)/t20-,21+/m1/s1.

What are the key properties of 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate?

2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate has a molecular weight of 541.09 g/mol, XLogP of 1.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperazin-1-ylethyl 6-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]hexanoate is sourced from PubChem (CID 69137456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).