N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C30H38ClN7O3 — CID 155109781

About N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 155109781) has the molecular formula C30H38ClN7O3 and a molecular weight of 580.13 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 155109781
• Molecular Formula: C30H38ClN7O3
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CNC(C)CN4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C30H38ClN7O3/c1-5-40-28-13-25-23(12-26(28)37-29(39)7-6-10-38(3)4)30(20(14-32)16-35-25)36-21-8-9-27(24(31)11-21)41-18-22-17-33-19(2)15-34-22/h8-9,11-13,16,19,22,33-34H,5-7,10,15,17-18H2,1-4H3,(H,35,36)(H,37,39)
• InChIKey: NIYVUBZUWOVWQG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 123.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 155109781) is N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CNC(C)CN4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is NIYVUBZUWOVWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O3/c1-5-40-28-13-25-23(12-26(28)37-29(39)7-6-10-38(3)4)30(20(14-32)16-35-25)36-21-8-9-27(24(31)11-21)41-18-22-17-33-19(2)15-34-22/h8-9,11-13,16,19,22,33-34H,5-7,10,15,17-18H2,1-4H3,(H,35,36)(H,37,39).

What are the key properties of N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 580.13 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 155109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).