2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

C26H35ClN6O6 — CID 15952882

About 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 15952882) has the molecular formula C26H35ClN6O6 and a molecular weight of 563.06 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 15952882
• Molecular Formula: C26H35ClN6O6
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C[C@H]1OC
• InChI: InChI=1S/C26H35ClN6O6/c1-32(2)11-12-39-26(36)16-5-7-17(8-6-16)29-22(34)15-33-10-9-20(21(14-33)37-3)30-24(35)18-13-19(27)23(28)31-25(18)38-4/h5-8,13,20-21H,9-12,14-15H2,1-4H3,(H2,28,31)(H,29,34)(H,30,35)/t20-,21+/m0/s1
• InChIKey: WJTYKUYYVYXNIK-LEWJYISDSA-N
• XLogP: 1.50
• TPSA: 148.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 15952882) is 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C[C@H]1OC.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The InChIKey is WJTYKUYYVYXNIK-LEWJYISDSA-N. The full InChI is InChI=1S/C26H35ClN6O6/c1-32(2)11-12-39-26(36)16-5-7-17(8-6-16)29-22(34)15-33-10-9-20(21(14-33)37-3)30-24(35)18-13-19(27)23(28)31-25(18)38-4/h5-8,13,20-21H,9-12,14-15H2,1-4H3,(H2,28,31)(H,29,34)(H,30,35)/t20-,21+/m0/s1.

What are the key properties of 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 563.06 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 15952882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).