2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile

C26H25N5O — CID 177174820

About 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile

2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile (PubChem CID 177174820) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile
• PubChem CID: 177174820
• Molecular Formula: C26H25N5O
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.21
• IUPAC Name: 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile
• SMILES: CCc1ccc(-c2cnc3c(c2)NC[C@@H](CNCCc2ccc(C#N)cc2)O3)c(C#N)c1
• InChI: InChI=1S/C26H25N5O/c1-2-18-7-8-24(21(11-18)14-28)22-12-25-26(31-15-22)32-23(17-30-25)16-29-10-9-19-3-5-20(13-27)6-4-19/h3-8,11-12,15,23,29-30H,2,9-10,16-17H2,1H3/t23-/m1/s1
• InChIKey: DOJXCUSXJKSDER-HSZRJFAPSA-N
• XLogP: 4.06
• TPSA: 93.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile?

The IUPAC name of 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile (CID 177174820) is 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile.

What is the SMILES notation for 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile?

The canonical SMILES for 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile is CCc1ccc(-c2cnc3c(c2)NC[C@@H](CNCCc2ccc(C#N)cc2)O3)c(C#N)c1.

What is the InChIKey of 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile?

The InChIKey is DOJXCUSXJKSDER-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O/c1-2-18-7-8-24(21(11-18)14-28)22-12-25-26(31-15-22)32-23(17-30-25)16-29-10-9-19-3-5-20(13-27)6-4-19/h3-8,11-12,15,23,29-30H,2,9-10,16-17H2,1H3/t23-/m1/s1.

What are the key properties of 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile?

2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile has a molecular weight of 423.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile is sourced from PubChem (CID 177174820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).