2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C30H52N4O4Si — CID 90460070

About 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90460070) has the molecular formula C30H52N4O4Si and a molecular weight of 560.86 g/mol. Its IUPAC name is 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• PubChem CID: 90460070
• Molecular Formula: C30H52N4O4Si
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.38
• IUPAC Name: 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• SMILES: CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1=CCC(O[Si](C)(C)C(C)(C)C)C2(CCCC2)C1
• InChI: InChI=1S/C30H52N4O4Si/c1-29(2,3)39(6,7)38-25-14-13-23(20-30(25)15-9-10-16-30)27-24(21-32(4)17-18-33(5)28(35)36)22-34(31-27)26-12-8-11-19-37-26/h13,22,25-26H,8-12,14-21H2,1-7H3,(H,35,36)
• InChIKey: YFOMBHUMWLGLGM-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90460070) is 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1=CCC(O[Si](C)(C)C(C)(C)C)C2(CCCC2)C1.

What is the InChIKey of 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The InChIKey is YFOMBHUMWLGLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O4Si/c1-29(2,3)39(6,7)38-25-14-13-23(20-30(25)15-9-10-16-30)27-24(21-32(4)17-18-33(5)28(35)36)22-34(31-27)26-12-8-11-19-37-26/h13,22,25-26H,8-12,14-21H2,1-7H3,(H,35,36).

What are the key properties of 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 560.86 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90460070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).