4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid

C22H27ClN4O5 — CID 69137037

About 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid

4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid (PubChem CID 69137037) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid
• PubChem CID: 69137037
• Molecular Formula: C22H27ClN4O5
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.17
• IUPAC Name: 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid
• SMILES: CO[C@H]1CN(CCCc2ccc(C(=O)O)cc2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
• InChI: InChI=1S/C22H27ClN4O5/c1-32-18-12-27(9-2-3-13-4-6-14(7-5-13)22(30)31)10-8-17(18)25-20(28)15-11-16(23)19(24)26-21(15)29/h4-7,11,17-18H,2-3,8-10,12H2,1H3,(H,25,28)(H,30,31)(H3,24,26,29)/t17?,18-/m0/s1
• InChIKey: AYYGQGQNRQYOTO-ZVAWYAOSSA-N
• XLogP: 1.76
• TPSA: 137.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid?

The IUPAC name of 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid (CID 69137037) is 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid?

The canonical SMILES for 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid is CO[C@H]1CN(CCCc2ccc(C(=O)O)cc2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O.

What is the InChIKey of 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid?

The InChIKey is AYYGQGQNRQYOTO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-32-18-12-27(9-2-3-13-4-6-14(7-5-13)22(30)31)10-8-17(18)25-20(28)15-11-16(23)19(24)26-21(15)29/h4-7,11,17-18H,2-3,8-10,12H2,1H3,(H,25,28)(H,30,31)(H3,24,26,29)/t17?,18-/m0/s1.

What are the key properties of 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid?

4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid has a molecular weight of 462.93 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 69137037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).