[(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C39H50N6O7S — CID 59258199

About [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258199) has the molecular formula C39H50N6O7S and a molecular weight of 746.93 g/mol. Its IUPAC name is [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258199
• Molecular Formula: C39H50N6O7S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.35
• IUPAC Name: [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)CC2)cc2ccc(=O)[nH]c12
• InChI: InChI=1S/C39H50N6O7S/c1-26-23-27(24-31-7-8-35(46)41-36(26)31)25-34(37(47)42-16-9-28(10-17-42)29-11-20-44(21-12-29)53(2,50)51)52-39(49)43-18-14-32(15-19-43)45-22-13-30-5-3-4-6-33(30)40-38(45)48/h3-8,23-24,28-29,32,34H,9-22,25H2,1-2H3,(H,40,48)(H,41,46)/t34-/m1/s1
• InChIKey: IASYCIDSGIOZQD-UUWRZZSWSA-N
• XLogP: 4.35
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258199) is [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)CC2)cc2ccc(=O)[nH]c12.

What is the InChIKey of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is IASYCIDSGIOZQD-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H50N6O7S/c1-26-23-27(24-31-7-8-35(46)41-36(26)31)25-34(37(47)42-16-9-28(10-17-42)29-11-20-44(21-12-29)53(2,50)51)52-39(49)43-18-14-32(15-19-43)45-22-13-30-5-3-4-6-33(30)40-38(45)48/h3-8,23-24,28-29,32,34H,9-22,25H2,1-2H3,(H,40,48)(H,41,46)/t34-/m1/s1.

What are the key properties of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 746.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).