1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine

C27H36Cl2N2OS — CID 70118280

About 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine

1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine (PubChem CID 70118280) has the molecular formula C27H36Cl2N2OS and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine.

Molecular Properties

• Compound Name: 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
• PubChem CID: 70118280
• Molecular Formula: C27H36Cl2N2OS
• Molecular Weight: 507.57 g/mol
• Exact Mass: 506.19
• IUPAC Name: 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
• SMILES: C=CC[C@@H](CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)OC
• InChI: InChI=1S/C27H36Cl2N2OS/c1-3-4-25(32-2)13-20-7-10-30(11-8-20)16-23-17-31(18-26(23)22-9-12-33-19-22)15-21-5-6-24(28)14-27(21)29/h3,5-6,9,12,14,19-20,23,25-26H,1,4,7-8,10-11,13,15-18H2,2H3/t23?,25-,26?/m0/s1
• InChIKey: GOJNLWMLMOZGOM-DHWVBAGJSA-N
• XLogP: 6.96
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine?

The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine (CID 70118280) is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine.

What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine?

The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine is C=CC[C@@H](CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)OC.

What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine?

The InChIKey is GOJNLWMLMOZGOM-DHWVBAGJSA-N. The full InChI is InChI=1S/C27H36Cl2N2OS/c1-3-4-25(32-2)13-20-7-10-30(11-8-20)16-23-17-31(18-26(23)22-9-12-33-19-22)15-21-5-6-24(28)14-27(21)29/h3,5-6,9,12,14,19-20,23,25-26H,1,4,7-8,10-11,13,15-18H2,2H3/t23?,25-,26?/m0/s1.

What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine?

1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine has a molecular weight of 507.57 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine is sourced from PubChem (CID 70118280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).