benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C28H30N6O2 — CID 176991796

About benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 176991796) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• PubChem CID: 176991796
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• SMILES: COc1cc(C#N)ccc1CCNCC1CNc2cc(-c3cnn(C)c3)cnc2O1.c1ccccc1
• InChI: InChI=1S/C22H24N6O2.C6H6/c1-28-14-18(11-27-28)17-8-20-22(26-10-17)30-19(13-25-20)12-24-6-5-16-4-3-15(9-23)7-21(16)29-2;1-2-4-6-5-3-1/h3-4,7-8,10-11,14,19,24-25H,5-6,12-13H2,1-2H3;1-6H
• InChIKey: YQIREQKGJZELGL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The IUPAC name of benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 176991796) is benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

What is the SMILES notation for benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The canonical SMILES for benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is COc1cc(C#N)ccc1CCNCC1CNc2cc(-c3cnn(C)c3)cnc2O1.c1ccccc1.

What is the InChIKey of benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The InChIKey is YQIREQKGJZELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.C6H6/c1-28-14-18(11-27-28)17-8-20-22(26-10-17)30-19(13-25-20)12-24-6-5-16-4-3-15(9-23)7-21(16)29-2;1-2-4-6-5-3-1/h3-4,7-8,10-11,14,19,24-25H,5-6,12-13H2,1-2H3;1-6H.

What are the key properties of benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 482.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176991796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).