N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide

C23H39N5O — CID 169216895

IUPACN-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
SMILESC=C(NCC1CC2(C1)CN(CC(=O)NC(C)(C)C)C2)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C23H39N5O/c1-16(18-9-19(21(2,3)4)26-27(18)8)24-12-17-10-23(11-17)14-28(15-23)13-20(29)25-22(5,6)7/h9,17,24H,1,10-15H2,2-8H3,(H,25,29)
InChIKeyUWZHLTAGJFWVJE-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.90
Rot. Bonds6

About N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide

N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide (PubChem CID 169216895) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
PubChem CID169216895
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
SMILESC=C(NCC1CC2(C1)CN(CC(=O)NC(C)(C)C)C2)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C23H39N5O/c1-16(18-9-19(21(2,3)4)26-27(18)8)24-12-17-10-23(11-17)14-28(15-23)13-20(29)25-22(5,6)7/h9,17,24H,1,10-15H2,2-8H3,(H,25,29)
InChIKeyUWZHLTAGJFWVJE-UHFFFAOYSA-N
XLogP2.90
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide (CID 169216895) is N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide is C=C(NCC1CC2(C1)CN(CC(=O)NC(C)(C)C)C2)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?
The InChIKey is UWZHLTAGJFWVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-16(18-9-19(21(2,3)4)26-27(18)8)24-12-17-10-23(11-17)14-28(15-23)13-20(29)25-22(5,6)7/h9,17,24H,1,10-15H2,2-8H3,(H,25,29).
What are the key properties of N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?
N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide has a molecular weight of 401.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[[1-(3-tert-butyl-1-methylpyrazol-5-yl)ethenylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]acetamide is sourced from PubChem (CID 169216895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).