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

C38H48N6O5 — CID 59258191

About [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258191) has the molecular formula C38H48N6O5 and a molecular weight of 668.84 g/mol. Its IUPAC name is [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258191
• Molecular Formula: C38H48N6O5
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.37
• IUPAC Name: [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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(N3CCCCC3)CC2)cc2ccc(=O)[nH]c12
• InChI: InChI=1S/C38H48N6O5/c1-26-23-27(24-29-9-10-34(45)40-35(26)29)25-33(36(46)42-18-12-30(13-19-42)41-16-5-2-6-17-41)49-38(48)43-20-14-31(15-21-43)44-22-11-28-7-3-4-8-32(28)39-37(44)47/h3-4,7-10,23-24,30-31,33H,2,5-6,11-22,25H2,1H3,(H,39,47)(H,40,45)/t33-/m1/s1
• InChIKey: LPSYVGSDDOUDJU-MGBGTMOVSA-N
• XLogP: 4.92
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258191) is [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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(N3CCCCC3)CC2)cc2ccc(=O)[nH]c12.

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

The InChIKey is LPSYVGSDDOUDJU-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H48N6O5/c1-26-23-27(24-29-9-10-34(45)40-35(26)29)25-33(36(46)42-18-12-30(13-19-42)41-16-5-2-6-17-41)49-38(48)43-20-14-31(15-21-43)44-22-11-28-7-3-4-8-32(28)39-37(44)47/h3-4,7-10,23-24,30-31,33H,2,5-6,11-22,25H2,1H3,(H,39,47)(H,40,45)/t33-/m1/s1.

What are the key properties of [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 668.84 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).