[(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine

C44H65N7O8 — CID 143429810

About [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine

[(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine (PubChem CID 143429810) has the molecular formula C44H65N7O8 and a molecular weight of 820.04 g/mol. Its IUPAC name is [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine
• PubChem CID: 143429810
• Molecular Formula: C44H65N7O8
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.49
• IUPAC Name: [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine
• SMILES: CCOC(=O)CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CN1CCOCC1
• InChI: InChI=1S/C39H54N6O7.C5H11NO/c1-4-51-35(46)26-41-19-21-42(22-20-41)31-10-14-43(15-11-31)37(48)34(25-29-23-27(2)36(47)28(3)24-29)52-39(50)44-16-12-32(13-17-44)45-18-9-30-7-5-6-8-33(30)40-38(45)49;1-6-2-4-7-5-3-6/h5-8,23-24,31-32,34,47H,4,9-22,25-26H2,1-3H3,(H,40,49);2-5H2,1H3/t34-;/m1./s1
• InChIKey: NRCBRCGUBQQRME-MDYNBEAQSA-N
• XLogP: 3.73
• TPSA: 147.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine (CID 143429810) is [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;4-methylmorpholine is CCOC(=O)CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CN1CCOCC1.

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

The InChIKey is NRCBRCGUBQQRME-MDYNBEAQSA-N. The full InChI is InChI=1S/C39H54N6O7.C5H11NO/c1-4-51-35(46)26-41-19-21-42(22-20-41)31-10-14-43(15-11-31)37(48)34(25-29-23-27(2)36(47)28(3)24-29)52-39(50)44-16-12-32(13-17-44)45-18-9-30-7-5-6-8-33(30)40-38(45)49;1-6-2-4-7-5-3-6/h5-8,23-24,31-32,34,47H,4,9-22,25-26H2,1-3H3,(H,40,49);2-5H2,1H3/t34-;/m1./s1.

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

[(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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 820.04 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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 143429810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).