[1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H50N6O4 — CID 66986036

About [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66986036) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-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-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66986036
• Molecular Formula: C37H50N6O4
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.39
• IUPAC Name: [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCN(CC)C(=O)C1CCCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)[nH]2)C1
• InChI: InChI=1S/C37H50N6O4/c1-3-43(4-2)36(45)29-13-10-21-42(26-29)27-30-16-17-34(39-30)35(44)25-38-20-24-41-22-18-31(19-23-41)47-37(46)40-33-15-9-8-14-32(33)28-11-6-5-7-12-28/h5-9,11-12,14-17,29,31,38-39H,3-4,10,13,18-27H2,1-2H3,(H,40,46)
• InChIKey: OEYGUIWNLISABK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	5.25
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-[[3-(diethylcarbamoyl)piperidin-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-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66986036) is [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-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-[[3-(diethylcarbamoyl)piperidin-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-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN(CC)C(=O)C1CCCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)[nH]2)C1.

What is the InChIKey of [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is OEYGUIWNLISABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O4/c1-3-43(4-2)36(45)29-13-10-21-42(26-29)27-30-16-17-34(39-30)35(44)25-38-20-24-41-22-18-31(19-23-41)47-37(46)40-33-15-9-8-14-32(33)28-11-6-5-7-12-28/h5-9,11-12,14-17,29,31,38-39H,3-4,10,13,18-27H2,1-2H3,(H,40,46).

What are the key properties of [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 642.85 g/mol, XLogP of 5.25, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[5-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]-1H-pyrrol-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66986036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).