1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine

C46H59N2O3P — CID 131722811

About 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine

1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine (PubChem CID 131722811) has the molecular formula C46H59N2O3P and a molecular weight of 718.96 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine.

Molecular Properties

• Compound Name: 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine
• PubChem CID: 131722811
• Molecular Formula: C46H59N2O3P
• Molecular Weight: 718.96 g/mol
• Exact Mass: 718.43
• IUPAC Name: 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine
• SMILES: O=P(CC1CCCCC1N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C46H59N2O3P/c49-52(50-35-40-18-7-2-8-19-40,51-36-41-20-9-3-10-21-41)37-43-26-13-14-27-46(43)48-33-44(45(34-48)42-24-11-4-12-25-42)32-47-30-28-39(29-31-47)23-15-22-38-16-5-1-6-17-38/h1-12,16-21,24-25,39,43-46H,13-15,22-23,26-37H2/t43?,44-,45+,46?/m0/s1
• InChIKey: IEMYVHZPMLTDKI-BKUGHHOCSA-N
• XLogP: 10.62
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine?

The IUPAC name of 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine (CID 131722811) is 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine.

What is the SMILES notation for 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine?

The canonical SMILES for 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine is O=P(CC1CCCCC1N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine?

The InChIKey is IEMYVHZPMLTDKI-BKUGHHOCSA-N. The full InChI is InChI=1S/C46H59N2O3P/c49-52(50-35-40-18-7-2-8-19-40,51-36-41-20-9-3-10-21-41)37-43-26-13-14-27-46(43)48-33-44(45(34-48)42-24-11-4-12-25-42)32-47-30-28-39(29-31-47)23-15-22-38-16-5-1-6-17-38/h1-12,16-21,24-25,39,43-46H,13-15,22-23,26-37H2/t43?,44-,45+,46?/m0/s1.

What are the key properties of 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine?

1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine has a molecular weight of 718.96 g/mol, XLogP of 10.62, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine is sourced from PubChem (CID 131722811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).