[1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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

C41H58N6O7 — CID 67273884

About [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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

[1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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 (PubChem CID 67273884) has the molecular formula C41H58N6O7 and a molecular weight of 746.95 g/mol. Its IUPAC name is [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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.

Molecular Properties

• Compound Name: [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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
• PubChem CID: 67273884
• Molecular Formula: C41H58N6O7
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.44
• IUPAC Name: [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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
• SMILES: CCOC(=O)CCCN1CCC(N2CCN(C(=O)C(Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C41H58N6O7/c1-4-53-37(48)10-7-16-43-17-12-33(13-18-43)44-22-24-45(25-23-44)39(50)36(28-31-26-29(2)38(49)30(3)27-31)54-41(52)46-19-14-34(15-20-46)47-21-11-32-8-5-6-9-35(32)42-40(47)51/h5-6,8-9,26-27,33-34,36,49H,4,7,10-25,28H2,1-3H3,(H,42,51)
• InChIKey: JCPPLMRZXAXGRU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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?

The IUPAC name of [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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 (CID 67273884) is [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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.

What is the SMILES notation for [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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?

The canonical SMILES for [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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 is CCOC(=O)CCCN1CCC(N2CCN(C(=O)C(Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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?

The InChIKey is JCPPLMRZXAXGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O7/c1-4-53-37(48)10-7-16-43-17-12-33(13-18-43)44-22-24-45(25-23-44)39(50)36(28-31-26-29(2)38(49)30(3)27-31)54-41(52)46-19-14-34(15-20-46)47-21-11-32-8-5-6-9-35(32)42-40(47)51/h5-6,8-9,26-27,33-34,36,49H,4,7,10-25,28H2,1-3H3,(H,42,51).

What are the key properties of [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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?

[1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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 has a molecular weight of 746.95 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-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 is sourced from PubChem (CID 67273884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).