[1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H45N5O4 — CID 66986347

About [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66986347) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66986347
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: NC(=O)C1CCN(Cc2ccc(C(=O)CCNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
• InChI: InChI=1S/C36H45N5O4/c37-35(43)30-15-21-41(22-16-30)26-27-10-12-29(13-11-27)34(42)14-19-38-20-25-40-23-17-31(18-24-40)45-36(44)39-33-9-5-4-8-32(33)28-6-2-1-3-7-28/h1-13,30-31,38H,14-26H2,(H2,37,43)(H,39,44)
• InChIKey: MZUIQWMDAXJXLX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	4.93
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-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66986347) is [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is NC(=O)C1CCN(Cc2ccc(C(=O)CCNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.

What is the InChIKey of [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is MZUIQWMDAXJXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c37-35(43)30-15-21-41(22-16-30)26-27-10-12-29(13-11-27)34(42)14-19-38-20-25-40-23-17-31(18-24-40)45-36(44)39-33-9-5-4-8-32(33)28-6-2-1-3-7-28/h1-13,30-31,38H,14-26H2,(H2,37,43)(H,39,44).

What are the key properties of [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 611.79 g/mol, XLogP of 4.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66986347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).