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

C28H38ClN5O6 — CID 69138291

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

2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate (PubChem CID 69138291) has the molecular formula C28H38ClN5O6 and a molecular weight of 576.09 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate
• PubChem CID: 69138291
• Molecular Formula: C28H38ClN5O6
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate
• SMILES: CO[C@H]1CN(CCCc2ccc(C(=O)OCCN3CCOCC3)cc2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O
• InChI: InChI=1S/C28H38ClN5O6/c1-38-24-18-34(10-8-23(24)31-26(35)21-17-22(29)25(30)32-27(21)36)9-2-3-19-4-6-20(7-5-19)28(37)40-16-13-33-11-14-39-15-12-33/h4-7,17,23-24H,2-3,8-16,18H2,1H3,(H,31,35)(H3,30,32,36)/t23?,24-/m0/s1
• InChIKey: CYOGMXJVDLXNJL-CGAIIQECSA-N
• XLogP: 1.55
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate (CID 69138291) is 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate.

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

The canonical SMILES for 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate is CO[C@H]1CN(CCCc2ccc(C(=O)OCCN3CCOCC3)cc2)CCC1NC(=O)c1cc(Cl)c(N)[nH]c1=O.

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

The InChIKey is CYOGMXJVDLXNJL-CGAIIQECSA-N. The full InChI is InChI=1S/C28H38ClN5O6/c1-38-24-18-34(10-8-23(24)31-26(35)21-17-22(29)25(30)32-27(21)36)9-2-3-19-4-6-20(7-5-19)28(37)40-16-13-33-11-14-39-15-12-33/h4-7,17,23-24H,2-3,8-16,18H2,1H3,(H,31,35)(H3,30,32,36)/t23?,24-/m0/s1.

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

2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate has a molecular weight of 576.09 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 4-[3-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]propyl]benzoate is sourced from PubChem (CID 69138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).