[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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

C46H66N8O9 — CID 143444123

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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 (PubChem CID 143444123) has the molecular formula C46H66N8O9 and a molecular weight of 875.08 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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
• PubChem CID: 143444123
• Molecular Formula: C46H66N8O9
• Molecular Weight: 875.08 g/mol
• Exact Mass: 874.50
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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
• SMILES: COCCN(C)CCCOC(=O)CCN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C46H66N8O9/c1-33-30-34(31-39-42(33)49(3)45(58)62-39)32-40(63-46(59)53-20-13-37(14-21-53)54-22-10-35-8-5-6-9-38(35)47-44(54)57)43(56)52-18-11-36(12-19-52)51-25-23-50(24-26-51)17-15-41(55)61-28-7-16-48(2)27-29-60-4/h5-6,8-9,30-31,36-37,40H,7,10-29,32H2,1-4H3,(H,47,57)/t40-/m1/s1
• InChIKey: VLDTZZKMZIPOQA-RRHRGVEJSA-N
• XLogP: 3.55
• TPSA: 162.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.08
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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?

The IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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 (CID 143444123) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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.

What is the SMILES notation for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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?

The canonical SMILES for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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 is COCCN(C)CCCOC(=O)CCN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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?

The InChIKey is VLDTZZKMZIPOQA-RRHRGVEJSA-N. The full InChI is InChI=1S/C46H66N8O9/c1-33-30-34(31-39-42(33)49(3)45(58)62-39)32-40(63-46(59)53-20-13-37(14-21-53)54-22-10-35-8-5-6-9-38(35)47-44(54)57)43(56)52-18-11-36(12-19-52)51-25-23-50(24-26-51)17-15-41(55)61-28-7-16-48(2)27-29-60-4/h5-6,8-9,30-31,36-37,40H,7,10-29,32H2,1-4H3,(H,47,57)/t40-/m1/s1.

What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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?

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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 has a molecular weight of 875.08 g/mol, XLogP of 3.55, 16 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-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]-3-oxopropyl]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 is sourced from PubChem (CID 143444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).