3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile

C32H35Cl2N3OS — CID 142916191

About 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile

3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile (PubChem CID 142916191) has the molecular formula C32H35Cl2N3OS and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile.

Molecular Properties

• Compound Name: 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile
• PubChem CID: 142916191
• Molecular Formula: C32H35Cl2N3OS
• Molecular Weight: 580.63 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile
• SMILES: N#CC1OC2(CCN(CC3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)CC1Cc1ccccc1
• InChI: InChI=1S/C32H35Cl2N3OS/c33-28-7-6-24(30(34)15-28)18-37-20-27(29(21-37)25-8-13-39-22-25)19-36-11-9-32(10-12-36)16-26(31(17-35)38-32)14-23-4-2-1-3-5-23/h1-8,13,15,22,26-27,29,31H,9-12,14,16,18-21H2/t26?,27?,29-,31?/m1/s1
• InChIKey: CVZVDBACQPOQFN-NZQLVDFXSA-N
• XLogP: 7.28
• TPSA: 39.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile?

The IUPAC name of 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile (CID 142916191) is 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile.

What is the SMILES notation for 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile?

The canonical SMILES for 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile is N#CC1OC2(CCN(CC3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)CC1Cc1ccccc1.

What is the InChIKey of 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile?

The InChIKey is CVZVDBACQPOQFN-NZQLVDFXSA-N. The full InChI is InChI=1S/C32H35Cl2N3OS/c33-28-7-6-24(30(34)15-28)18-37-20-27(29(21-37)25-8-13-39-22-25)19-36-11-9-32(10-12-36)16-26(31(17-35)38-32)14-23-4-2-1-3-5-23/h1-8,13,15,22,26-27,29,31H,9-12,14,16,18-21H2/t26?,27?,29-,31?/m1/s1.

What are the key properties of 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile?

3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile has a molecular weight of 580.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile is sourced from PubChem (CID 142916191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).