[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine

C47H66N8O10 — CID 143444143

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine (PubChem CID 143444143) has the molecular formula C47H66N8O10 and a molecular weight of 903.09 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine
• PubChem CID: 143444143
• Molecular Formula: C47H66N8O10
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.49
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine
• SMILES: CCOC(=O)CCC(=O)N1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CN1CCOCC1
• InChI: InChI=1S/C42H55N7O9.C5H11NO/c1-4-56-37(51)10-9-36(50)46-23-21-45(22-24-46)31-12-16-47(17-13-31)39(52)35(27-29-25-28(2)38-34(26-29)57-41(54)44(38)3)58-42(55)48-18-14-32(15-19-48)49-20-11-30-7-5-6-8-33(30)43-40(49)53;1-6-2-4-7-5-3-6/h5-8,25-26,31-32,35H,4,9-24,27H2,1-3H3,(H,43,53);2-5H2,1H3/t35-;/m1./s1
• InChIKey: XZYSBUFAUYQGHV-RUQJKXHKSA-N
• XLogP: 3.47
• TPSA: 179.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine?

The IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine (CID 143444143) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine.

What is the SMILES notation for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine?

The canonical SMILES for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine is CCOC(=O)CCC(=O)N1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CN1CCOCC1.

What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine?

The InChIKey is XZYSBUFAUYQGHV-RUQJKXHKSA-N. The full InChI is InChI=1S/C42H55N7O9.C5H11NO/c1-4-56-37(51)10-9-36(50)46-23-21-45(22-24-46)31-12-16-47(17-13-31)39(52)35(27-29-25-28(2)38-34(26-29)57-41(54)44(38)3)58-42(55)48-18-14-32(15-19-48)49-20-11-30-7-5-6-8-33(30)43-40(49)53;1-6-2-4-7-5-3-6/h5-8,25-26,31-32,35H,4,9-24,27H2,1-3H3,(H,43,53);2-5H2,1H3/t35-;/m1./s1.

What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine?

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine has a molecular weight of 903.09 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-(4-ethoxy-4-oxobutanoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine is sourced from PubChem (CID 143444143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).