N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

C47H59N7O7S — CID 163840797

About N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 163840797) has the molecular formula C47H59N7O7S and a molecular weight of 866.10 g/mol. Its IUPAC name is N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 163840797
• Molecular Formula: C47H59N7O7S
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.42
• IUPAC Name: N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: C=CS(=O)(=O)N1CCCc2cc(C(=O)CCCCC(Cc3ccccc3)C(=O)N3CCC(O)(Cn4cnc5cc(NC(=O)CCN6CCN(C)CC6)ccc5c4=O)CC3)ccc21
• InChI: InChI=1S/C47H59N7O7S/c1-3-62(60,61)54-22-9-13-36-31-37(15-18-42(36)54)43(55)14-8-7-12-38(30-35-10-5-4-6-11-35)45(57)52-24-20-47(59,21-25-52)33-53-34-48-41-32-39(16-17-40(41)46(53)58)49-44(56)19-23-51-28-26-50(2)27-29-51/h3-6,10-11,15-18,31-32,34,38,59H,1,7-9,12-14,19-30,33H2,2H3,(H,49,56)
• InChIKey: OLUOPOIKVUQFFB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 165.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 163840797) is N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is C=CS(=O)(=O)N1CCCc2cc(C(=O)CCCCC(Cc3ccccc3)C(=O)N3CCC(O)(Cn4cnc5cc(NC(=O)CCN6CCN(C)CC6)ccc5c4=O)CC3)ccc21.

What is the InChIKey of N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is OLUOPOIKVUQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O7S/c1-3-62(60,61)54-22-9-13-36-31-37(15-18-42(36)54)43(55)14-8-7-12-38(30-35-10-5-4-6-11-35)45(57)52-24-20-47(59,21-25-52)33-53-34-48-41-32-39(16-17-40(41)46(53)58)49-44(56)19-23-51-28-26-50(2)27-29-51/h3-6,10-11,15-18,31-32,34,38,59H,1,7-9,12-14,19-30,33H2,2H3,(H,49,56).

What are the key properties of N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 866.10 g/mol, XLogP of 4.85, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 163840797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).