benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C33H33N5O2 — CID 177174836

About benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 177174836) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• PubChem CID: 177174836
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• SMILES: CN1CCc2ccc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)cc2C1=O.c1ccccc1
• InChI: InChI=1S/C27H27N5O2.C6H6/c1-32-11-9-20-6-7-21(12-24(20)27(32)33)22-13-25-26(31-15-22)34-23(17-30-25)16-29-10-8-18-2-4-19(14-28)5-3-18;1-2-4-6-5-3-1/h2-7,12-13,15,23,29-30H,8-11,16-17H2,1H3;1-6H/t23-;/m1./s1
• InChIKey: VBFHRMILOILDGJ-GNAFDRTKSA-N
• XLogP: 4.94
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.94
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 benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The IUPAC name of benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 177174836) is benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

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

The canonical SMILES for benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is CN1CCc2ccc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)cc2C1=O.c1ccccc1.

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

The InChIKey is VBFHRMILOILDGJ-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H27N5O2.C6H6/c1-32-11-9-20-6-7-21(12-24(20)27(32)33)22-13-25-26(31-15-22)34-23(17-30-25)16-29-10-8-18-2-4-19(14-28)5-3-18;1-2-4-6-5-3-1/h2-7,12-13,15,23,29-30H,8-11,16-17H2,1H3;1-6H/t23-;/m1./s1.

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

benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 531.66 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 177174836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).