tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C32H54N4O5 — CID 118971552

About tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118971552) has the molecular formula C32H54N4O5 and a molecular weight of 574.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 118971552
• Molecular Formula: C32H54N4O5
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.41
• IUPAC Name: tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: COCCCOC1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)=CC12CCCC2
• InChI: InChI=1S/C32H54N4O5/c1-31(2,3)41-30(37)35(5)18-17-34(4)23-26-24-36(28-12-7-10-20-40-28)33-29(26)25-13-14-27(39-21-11-19-38-6)32(22-25)15-8-9-16-32/h22,24,27-28H,7-21,23H2,1-6H3
• InChIKey: KURFXUMTVAFJJH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 78.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 118971552) is tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is COCCCOC1CCC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)=CC12CCCC2.

What is the InChIKey of tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is KURFXUMTVAFJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O5/c1-31(2,3)41-30(37)35(5)18-17-34(4)23-26-24-36(28-12-7-10-20-40-28)33-29(26)25-13-14-27(39-21-11-19-38-6)32(22-25)15-8-9-16-32/h22,24,27-28H,7-21,23H2,1-6H3.

What are the key properties of tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 574.81 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118971552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).