[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C45H61N7O9 — CID 16733966

About [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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 16733966) has the molecular formula C45H61N7O9 and a molecular weight of 844.02 g/mol. Its IUPAC name is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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: 16733966
• Molecular Formula: C45H61N7O9
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.45
• IUPAC Name: [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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(CC(=O)OCCCN4CCOCC4)CC3)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C45H61N7O9/c1-31-27-32(28-38-41(31)47-44(56)60-38)29-39(61-45(57)51-19-12-36(13-20-51)52-21-11-35-5-2-3-6-37(35)46-43(52)55)42(54)50-17-9-34(10-18-50)33-7-15-49(16-8-33)30-40(53)59-24-4-14-48-22-25-58-26-23-48/h2-3,5-6,27-28,33-34,36,39H,4,7-26,29-30H2,1H3,(H,46,55)(H,47,56)/t39-/m1/s1
• InChIKey: SZHQZDPAHLWVMJ-LDLOPFEMSA-N
• XLogP: 4.25
• TPSA: 170.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	4.25
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 [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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 16733966) is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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(CC(=O)OCCCN4CCOCC4)CC3)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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 SZHQZDPAHLWVMJ-LDLOPFEMSA-N. The full InChI is InChI=1S/C45H61N7O9/c1-31-27-32(28-38-41(31)47-44(56)60-38)29-39(61-45(57)51-19-12-36(13-20-51)52-21-11-35-5-2-3-6-37(35)46-43(52)55)42(54)50-17-9-34(10-18-50)33-7-15-49(16-8-33)30-40(53)59-24-4-14-48-22-25-58-26-23-48/h2-3,5-6,27-28,33-34,36,39H,4,7-26,29-30H2,1H3,(H,46,55)(H,47,56)/t39-/m1/s1.

What are the key properties of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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 844.02 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-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 16733966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).