(4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate

C25H33ClN4O7S — CID 69136849

About (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate

(4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate (PubChem CID 69136849) has the molecular formula C25H33ClN4O7S and a molecular weight of 569.08 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate
• PubChem CID: 69136849
• Molecular Formula: C25H33ClN4O7S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.18
• IUPAC Name: (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(C)C(=O)OCc2ccc(S(C)(=O)=O)cc2)C[C@H]1OC
• InChI: InChI=1S/C25H33ClN4O7S/c1-15(25(32)37-14-16-5-7-17(8-6-16)38(4,33)34)12-30-10-9-20(21(13-30)35-2)28-23(31)18-11-19(26)22(27)29-24(18)36-3/h5-8,11,15,20-21H,9-10,12-14H2,1-4H3,(H2,27,29)(H,28,31)/t15?,20-,21+/m0/s1
• InChIKey: OGROBDWNZGJEGX-JDGCJKAJSA-N
• XLogP: 1.93
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate (CID 69136849) is (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate.

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

The canonical SMILES for (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(C)C(=O)OCc2ccc(S(C)(=O)=O)cc2)C[C@H]1OC.

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

The InChIKey is OGROBDWNZGJEGX-JDGCJKAJSA-N. The full InChI is InChI=1S/C25H33ClN4O7S/c1-15(25(32)37-14-16-5-7-17(8-6-16)38(4,33)34)12-30-10-9-20(21(13-30)35-2)28-23(31)18-11-19(26)22(27)29-24(18)36-3/h5-8,11,15,20-21H,9-10,12-14H2,1-4H3,(H2,27,29)(H,28,31)/t15?,20-,21+/m0/s1.

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

(4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate has a molecular weight of 569.08 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylsulfonylphenyl)methyl 3-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 69136849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).