1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride

C25H28Cl2N6O4 — CID 25008764

About 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride

1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride (PubChem CID 25008764) has the molecular formula C25H28Cl2N6O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride
• PubChem CID: 25008764
• Molecular Formula: C25H28Cl2N6O4
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride
• SMILES: Cl.Cl.N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1
• InChI: InChI=1S/C25H26N6O4.2ClH/c26-12-16-1-2-17-3-6-24(34)31(20(17)11-16)10-9-30-8-7-19(21(32)14-30)27-13-18-4-5-22-25(28-18)29-23(33)15-35-22;;/h1-6,11,19,21,27,32H,7-10,13-15H2,(H,28,29,33);2*1H/t19-,21+;;/m0../s1
• InChIKey: QWWNUAXHOWHEJC-OYQUNXGCSA-N
• XLogP: 1.67
• TPSA: 132.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride?

The IUPAC name of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride (CID 25008764) is 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride.

What is the SMILES notation for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride?

The canonical SMILES for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1.

What is the InChIKey of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride?

The InChIKey is QWWNUAXHOWHEJC-OYQUNXGCSA-N. The full InChI is InChI=1S/C25H26N6O4.2ClH/c26-12-16-1-2-17-3-6-24(34)31(20(17)11-16)10-9-30-8-7-19(21(32)14-30)27-13-18-4-5-22-25(28-18)29-23(33)15-35-22;;/h1-6,11,19,21,27,32H,7-10,13-15H2,(H,28,29,33);2*1H/t19-,21+;;/m0../s1.

What are the key properties of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride?

1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride has a molecular weight of 547.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile;dihydrochloride is sourced from PubChem (CID 25008764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).