2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide

C26H27N5O4 — CID 142846468

About 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide

2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide (PubChem CID 142846468) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide
• PubChem CID: 142846468
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide
• SMILES: Cc1ccc2cccc(NC(=O)C[C@@]3(O)C=C[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
• InChI: InChI=1S/C26H27N5O4/c1-16-5-6-17-3-2-4-20(24(17)28-16)30-22(32)13-26(34)11-9-18(10-12-26)27-14-19-7-8-21-25(29-19)31-23(33)15-35-21/h2-9,11,18,27,34H,10,12-15H2,1H3,(H,30,32)(H,29,31,33)/t18-,26+/m0/s1
• InChIKey: UBBGUEVBVPJCHM-HFJWLAOPSA-N
• XLogP: 2.84
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide?

The IUPAC name of 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide (CID 142846468) is 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide.

What is the SMILES notation for 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide?

The canonical SMILES for 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide is Cc1ccc2cccc(NC(=O)C[C@@]3(O)C=C[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1.

What is the InChIKey of 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide?

The InChIKey is UBBGUEVBVPJCHM-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-16-5-6-17-3-2-4-20(24(17)28-16)30-22(32)13-26(34)11-9-18(10-12-26)27-14-19-7-8-21-25(29-19)31-23(33)15-35-21/h2-9,11,18,27,34H,10,12-15H2,1H3,(H,30,32)(H,29,31,33)/t18-,26+/m0/s1.

What are the key properties of 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide?

2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide is sourced from PubChem (CID 142846468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).