1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine

C31H34N6O2 — CID 76683078

About 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine

1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine (PubChem CID 76683078) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine
• PubChem CID: 76683078
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine
• SMILES: CON=C(c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2)C1CC1
• InChI: InChI=1S/C31H34N6O2/c1-21-9-12-24-25(33-21)6-4-7-26(24)36-17-15-35(16-18-36)14-13-23-5-3-8-27-31(23)39-19-28-30(32-20-37(27)28)29(34-38-2)22-10-11-22/h3-9,12,20,22H,10-11,13-19H2,1-2H3
• InChIKey: XHMZJSJGCUAJIL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 68.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine?

The IUPAC name of 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine (CID 76683078) is 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine.

What is the SMILES notation for 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine?

The canonical SMILES for 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine is CON=C(c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2)C1CC1.

What is the InChIKey of 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine?

The InChIKey is XHMZJSJGCUAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21-9-12-24-25(33-21)6-4-7-26(24)36-17-15-35(16-18-36)14-13-23-5-3-8-27-31(23)39-19-28-30(32-20-37(27)28)29(34-38-2)22-10-11-22/h3-9,12,20,22H,10-11,13-19H2,1-2H3.

What are the key properties of 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine?

1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine has a molecular weight of 522.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine is sourced from PubChem (CID 76683078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).