(E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one

C33H37N5O2 — CID 66684207

About (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one

(E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one (PubChem CID 66684207) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one
• PubChem CID: 66684207
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one
• SMILES: C/C(=C\C(=O)c1ncn2c1COc1c(CCN3CCC(c4cccc5nc(C)ccc45)CC3)cccc1-2)N(C)C
• InChI: InChI=1S/C33H37N5O2/c1-22-11-12-27-26(8-6-9-28(27)35-22)24-13-16-37(17-14-24)18-15-25-7-5-10-29-33(25)40-20-30-32(34-21-38(29)30)31(39)19-23(2)36(3)4/h5-12,19,21,24H,13-18,20H2,1-4H3/b23-19+
• InChIKey: RJGALPJXFAMCLZ-FCDQGJHFSA-N
• XLogP: 5.69
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one?

The IUPAC name of (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one (CID 66684207) is (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one.

What is the SMILES notation for (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one?

The canonical SMILES for (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one is C/C(=C\C(=O)c1ncn2c1COc1c(CCN3CCC(c4cccc5nc(C)ccc45)CC3)cccc1-2)N(C)C.

What is the InChIKey of (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one?

The InChIKey is RJGALPJXFAMCLZ-FCDQGJHFSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-22-11-12-27-26(8-6-9-28(27)35-22)24-13-16-37(17-14-24)18-15-25-7-5-10-29-33(25)40-20-30-32(34-21-38(29)30)31(39)19-23(2)36(3)4/h5-12,19,21,24H,13-18,20H2,1-4H3/b23-19+.

What are the key properties of (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one?

(E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one has a molecular weight of 535.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one is sourced from PubChem (CID 66684207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).