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

C26H28N6O4 — CID 25008941

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

1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 25008941) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
• PubChem CID: 25008941
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
• SMILES: CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2
• InChI: InChI=1S/C26H28N6O4/c1-35-23-15-31(10-11-32-21-12-17(13-27)2-3-18(21)4-7-25(32)34)9-8-20(23)28-14-19-5-6-22-26(29-19)30-24(33)16-36-22/h2-7,12,20,23,28H,8-11,14-16H2,1H3,(H,29,30,33)/t20-,23-/m1/s1
• InChIKey: XCLSBAOOCPECMX-NFBKMPQASA-N
• XLogP: 1.48
• TPSA: 121.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 25008941) is 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

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

The canonical SMILES for 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2.

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

The InChIKey is XCLSBAOOCPECMX-NFBKMPQASA-N. The full InChI is InChI=1S/C26H28N6O4/c1-35-23-15-31(10-11-32-21-12-17(13-27)2-3-18(21)4-7-25(32)34)9-8-20(23)28-14-19-5-6-22-26(29-19)30-24(33)16-36-22/h2-7,12,20,23,28H,8-11,14-16H2,1H3,(H,29,30,33)/t20-,23-/m1/s1.

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

1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 488.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 25008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).