N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane

C50H75N11O5S — CID 170590655

About N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane

N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane (PubChem CID 170590655) has the molecular formula C50H75N11O5S and a molecular weight of 942.29 g/mol. Its IUPAC name is N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane.

Molecular Properties

• Compound Name: N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane
• PubChem CID: 170590655
• Molecular Formula: C50H75N11O5S
• Molecular Weight: 942.29 g/mol
• Exact Mass: 941.57
• IUPAC Name: N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane
• SMILES: CC.CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCCCNC(=O)C(C)(C)C)ncn5)CC4)C3)cc2)CC1.CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.S
• InChI: InChI=1S/C34H52N8O2.C14H15N3O3.C2H6.H2S/c1-32(2,3)31(44)36-16-6-15-35-28-21-29(38-25-37-28)41-19-13-34(14-20-41)24-42(23-30(43)39-34)27-9-7-26(8-10-27)22-40-17-11-33(4,5)12-18-40;1-15-10-4-2-3-8-9(10)7-17(14(8)20)11-5-6-12(18)16-13(11)19;1-2;/h7-10,21,25H,6,11-20,22-24H2,1-5H3,(H,36,44)(H,39,43)(H,35,37,38);2-4,11,15H,5-7H2,1H3,(H,16,18,19);1-2H3;1H2
• InChIKey: BSSZHWHKLMNYBK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 184.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.29
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane?

The IUPAC name of N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane (CID 170590655) is N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane.

What is the SMILES notation for N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane?

The canonical SMILES for N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane is CC.CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCCCNC(=O)C(C)(C)C)ncn5)CC4)C3)cc2)CC1.CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.S.

What is the InChIKey of N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane?

The InChIKey is BSSZHWHKLMNYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O2.C14H15N3O3.C2H6.H2S/c1-32(2,3)31(44)36-16-6-15-35-28-21-29(38-25-37-28)41-19-13-34(14-20-41)24-42(23-30(43)39-34)27-9-7-26(8-10-27)22-40-17-11-33(4,5)12-18-40;1-15-10-4-2-3-8-9(10)7-17(14(8)20)11-5-6-12(18)16-13(11)19;1-2;/h7-10,21,25H,6,11-20,22-24H2,1-5H3,(H,36,44)(H,39,43)(H,35,37,38);2-4,11,15H,5-7H2,1H3,(H,16,18,19);1-2H3;1H2.

What are the key properties of N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane?

N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane has a molecular weight of 942.29 g/mol, XLogP of 5.67, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane is sourced from PubChem (CID 170590655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).