azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone

C30H32N6O2 — CID 46899638

About azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone

azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone (PubChem CID 46899638) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone
• PubChem CID: 46899638
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1
• InChI: InChI=1S/C30H32N6O2/c1-21-9-10-23-24(32-21)6-3-7-25(23)34-17-15-33(16-18-34)14-11-22-5-2-8-26-29(22)38-19-27-28(31-20-36(26)27)30(37)35-12-4-13-35/h2-3,5-10,20H,4,11-19H2,1H3
• InChIKey: XTTVYRBLHGZCPO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone (CID 46899638) is azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone.

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

The canonical SMILES for azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1.

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

The InChIKey is XTTVYRBLHGZCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-21-9-10-23-24(32-21)6-3-7-25(23)34-17-15-33(16-18-34)14-11-22-5-2-8-26-29(22)38-19-27-28(31-20-36(26)27)30(37)35-12-4-13-35/h2-3,5-10,20H,4,11-19H2,1H3.

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

azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone has a molecular weight of 508.63 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone is sourced from PubChem (CID 46899638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).