4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C50H67N5O3S2 — CID 158479016

About 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 158479016) has the molecular formula C50H67N5O3S2 and a molecular weight of 850.25 g/mol. Its IUPAC name is 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 158479016
• Molecular Formula: C50H67N5O3S2
• Molecular Weight: 850.25 g/mol
• Exact Mass: 849.47
• IUPAC Name: 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC5(CCC5)CC4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)CC1)CSc1ccccc1
• InChI: InChI=1S/C50H67N5O3S2/c1-37-17-23-53(24-18-37)25-19-41(33-59-43-8-5-4-6-9-43)51-46-15-14-44(30-38(46)2)60(57,58)52-47(56)39-10-12-42(13-11-39)55-28-26-54(27-29-55)32-40-16-22-49(20-7-21-49)31-45(40)50-34-48(3,35-50)36-50/h4-6,8-15,30,37,41,51H,7,16-29,31-36H2,1-3H3,(H,52,56)/t41-,48?,50?/m1/s1
• InChIKey: HEKDHJNUFAIFHW-BUUZVMHFSA-N
• XLogP: 9.77
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.25
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 158479016) is 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC5(CCC5)CC4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)CC1)CSc1ccccc1.

What is the InChIKey of 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is HEKDHJNUFAIFHW-BUUZVMHFSA-N. The full InChI is InChI=1S/C50H67N5O3S2/c1-37-17-23-53(24-18-37)25-19-41(33-59-43-8-5-4-6-9-43)51-46-15-14-44(30-38(46)2)60(57,58)52-47(56)39-10-12-42(13-11-39)55-28-26-54(27-29-55)32-40-16-22-49(20-7-21-49)31-45(40)50-34-48(3,35-50)36-50/h4-6,8-15,30,37,41,51H,7,16-29,31-36H2,1-3H3,(H,52,56)/t41-,48?,50?/m1/s1.

What are the key properties of 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 850.25 g/mol, XLogP of 9.77, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 158479016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).