8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride

C34H44Cl3N5O4S — CID 67372302

About 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride

8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride (PubChem CID 67372302) has the molecular formula C34H44Cl3N5O4S and a molecular weight of 725.18 g/mol. Its IUPAC name is 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride.

Molecular Properties

• Compound Name: 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride
• PubChem CID: 67372302
• Molecular Formula: C34H44Cl3N5O4S
• Molecular Weight: 725.18 g/mol
• Exact Mass: 723.22
• IUPAC Name: 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride
• SMILES: Cc1ncnc(C)c1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.Cl.Cl.Cl
• InChI: InChI=1S/C34H41N5O4S.3ClH/c1-24-31(25(2)36-23-35-24)32(40)39-21-28(30(22-39)27-7-5-4-6-8-27)20-37-16-13-34(14-17-37)15-18-38(33(34)41)19-26-9-11-29(12-10-26)44(3,42)43;;;/h4-12,23,28,30H,13-22H2,1-3H3;3*1H
• InChIKey: PWOLPUTVMAAXCN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride?

The IUPAC name of 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride (CID 67372302) is 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride.

What is the SMILES notation for 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride?

The canonical SMILES for 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride is Cc1ncnc(C)c1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.Cl.Cl.Cl.

What is the InChIKey of 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride?

The InChIKey is PWOLPUTVMAAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S.3ClH/c1-24-31(25(2)36-23-35-24)32(40)39-21-28(30(22-39)27-7-5-4-6-8-27)20-37-16-13-34(14-17-37)15-18-38(33(34)41)19-26-9-11-29(12-10-26)44(3,42)43;;;/h4-12,23,28,30H,13-22H2,1-3H3;3*1H.

What are the key properties of 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride?

8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride has a molecular weight of 725.18 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride is sourced from PubChem (CID 67372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).