tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate

C29H48N4O4 — CID 141424744

About tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate (PubChem CID 141424744) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
• PubChem CID: 141424744
• Molecular Formula: C29H48N4O4
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.37
• IUPAC Name: tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCNCCc1nn(C2CCCCO2)cc1C1=CCC2(CC1)CC(C)(C)CO2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H48N4O4/c1-27(2,3)37-26(34)32(6)17-16-30-15-12-24-23(19-33(31-24)25-9-7-8-18-35-25)22-10-13-29(14-11-22)20-28(4,5)21-36-29/h10,19,25,30H,7-9,11-18,20-21H2,1-6H3
• InChIKey: KNUYMMDODHZYFZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate (CID 141424744) is tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate is CN(CCNCCc1nn(C2CCCCO2)cc1C1=CCC2(CC1)CC(C)(C)CO2)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate?

The InChIKey is KNUYMMDODHZYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O4/c1-27(2,3)37-26(34)32(6)17-16-30-15-12-24-23(19-33(31-24)25-9-7-8-18-35-25)22-10-13-29(14-11-22)20-28(4,5)21-36-29/h10,19,25,30H,7-9,11-18,20-21H2,1-6H3.

What are the key properties of tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 516.73 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 141424744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).