[1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C33H42N6O4 — CID 66755996

About [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66755996) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66755996
• Molecular Formula: C33H42N6O4
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.33
• IUPAC Name: [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CC(=O)N1CCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)[nH]2)CC1
• InChI: InChI=1S/C33H42N6O4/c1-25(40)39-21-19-38(20-22-39)24-27-11-12-31(35-27)32(41)23-34-15-18-37-16-13-28(14-17-37)43-33(42)36-30-10-6-5-9-29(30)26-7-3-2-4-8-26/h2-12,28,34-35H,13-24H2,1H3,(H,36,42)
• InChIKey: PXJILXZTEIZTHW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66755996) is [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CC(=O)N1CCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)[nH]2)CC1.

What is the InChIKey of [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is PXJILXZTEIZTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-25(40)39-21-19-38(20-22-39)24-27-11-12-31(35-27)32(41)23-34-15-18-37-16-13-28(14-17-37)43-33(42)36-30-10-6-5-9-29(30)26-7-3-2-4-8-26/h2-12,28,34-35H,13-24H2,1H3,(H,36,42).

What are the key properties of [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 586.74 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66755996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).