N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide

C48H58N4O4 — CID 59912221

About N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide

N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide (PubChem CID 59912221) has the molecular formula C48H58N4O4 and a molecular weight of 755.02 g/mol. Its IUPAC name is N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide
• PubChem CID: 59912221
• Molecular Formula: C48H58N4O4
• Molecular Weight: 755.02 g/mol
• Exact Mass: 754.45
• IUPAC Name: N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide
• SMILES: O=C(NC(CCCc1ccccc1)CCCc1ccccc1)C1CN(C[C@@H](O)COc2cccc3ncccc23)CCN1C(=O)CCCCCc1ccccc1
• InChI: InChI=1S/C48H58N4O4/c53-42(37-56-46-30-15-29-44-43(46)28-16-32-49-44)35-51-33-34-52(47(54)31-12-4-11-19-38-17-5-1-6-18-38)45(36-51)48(55)50-41(26-13-24-39-20-7-2-8-21-39)27-14-25-40-22-9-3-10-23-40/h1-3,5-10,15-18,20-23,28-30,32,41-42,45,53H,4,11-14,19,24-27,31,33-37H2,(H,50,55)/t42-,45?/m1/s1
• InChIKey: MUKFPBVTMLJCLS-UUNDMPNCSA-N
• XLogP: 7.82
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.02
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide?

The IUPAC name of N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide (CID 59912221) is N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide.

What is the SMILES notation for N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide?

The canonical SMILES for N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide is O=C(NC(CCCc1ccccc1)CCCc1ccccc1)C1CN(C[C@@H](O)COc2cccc3ncccc23)CCN1C(=O)CCCCCc1ccccc1.

What is the InChIKey of N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide?

The InChIKey is MUKFPBVTMLJCLS-UUNDMPNCSA-N. The full InChI is InChI=1S/C48H58N4O4/c53-42(37-56-46-30-15-29-44-43(46)28-16-32-49-44)35-51-33-34-52(47(54)31-12-4-11-19-38-17-5-1-6-18-38)45(36-51)48(55)50-41(26-13-24-39-20-7-2-8-21-39)27-14-25-40-22-9-3-10-23-40/h1-3,5-10,15-18,20-23,28-30,32,41-42,45,53H,4,11-14,19,24-27,31,33-37H2,(H,50,55)/t42-,45?/m1/s1.

What are the key properties of N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide?

N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide has a molecular weight of 755.02 g/mol, XLogP of 7.82, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 59912221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).