N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

C31H34N6O2 — CID 46900956

About N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 46900956) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
• PubChem CID: 46900956
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
• InChI: InChI=1S/C31H34N6O2/c1-21-11-12-24-25(33-21)8-4-9-26(24)36-17-15-35(16-18-36)14-13-22-5-2-10-27-30(22)39-19-28-29(32-20-37(27)28)31(38)34-23-6-3-7-23/h2,4-5,8-12,20,23H,3,6-7,13-19H2,1H3,(H,34,38)
• InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The IUPAC name of N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 46900956) is N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

What is the SMILES notation for N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The canonical SMILES for N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1.

What is the InChIKey of N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The InChIKey is HKLFFMXMBRRWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21-11-12-24-25(33-21)8-4-9-26(24)36-17-15-35(16-18-36)14-13-22-5-2-10-27-30(22)39-19-28-29(32-20-37(27)28)31(38)34-23-6-3-7-23/h2,4-5,8-12,20,23H,3,6-7,13-19H2,1H3,(H,34,38).

What are the key properties of N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 46900956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).