N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C27H41N5O3Si — CID 140817098

About N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 140817098) has the molecular formula C27H41N5O3Si and a molecular weight of 511.74 g/mol. Its IUPAC name is N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 140817098
• Molecular Formula: C27H41N5O3Si
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CC(C)(O)CC(NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C27H41N5O3Si/c1-25(2,35)16-20(18-12-9-8-10-13-18)28-24(34)32-17-19-21(26(32,3)4)30-31-22(19)29-23(33)27(14-11-15-27)36(5,6)7/h8-10,12-13,20,35H,11,14-17H2,1-7H3,(H,28,34)(H2,29,30,31,33)
• InChIKey: VATHRVVOHZTJKG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 140817098) is N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC(C)(O)CC(NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is VATHRVVOHZTJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3Si/c1-25(2,35)16-20(18-12-9-8-10-13-18)28-24(34)32-17-19-21(26(32,3)4)30-31-22(19)29-23(33)27(14-11-15-27)36(5,6)7/h8-10,12-13,20,35H,11,14-17H2,1-7H3,(H,28,34)(H2,29,30,31,33).

What are the key properties of N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 511.74 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxy-3-methyl-1-phenylbutyl)-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 140817098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).