N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H29N5O2 — CID 126467122

IUPACN-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)=CCN1CCC2(CCC(CNC(=O)c3cnn4cccnc34)O2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(2)5-11-25-12-7-21(8-13-25)6-4-17(28-21)14-23-20(27)18-15-24-26-10-3-9-22-19(18)26/h3,5,9-10,15,17H,4,6-8,11-14H2,1-2H3,(H,23,27)
InChIKeyHSGSMCNJDUGBBJ-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.44
Rot. Bonds5

About N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 126467122) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID126467122
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)=CCN1CCC2(CCC(CNC(=O)c3cnn4cccnc34)O2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(2)5-11-25-12-7-21(8-13-25)6-4-17(28-21)14-23-20(27)18-15-24-26-10-3-9-22-19(18)26/h3,5,9-10,15,17H,4,6-8,11-14H2,1-2H3,(H,23,27)
InChIKeyHSGSMCNJDUGBBJ-UHFFFAOYSA-N
XLogP2.44
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 126467122) is N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)=CCN1CCC2(CCC(CNC(=O)c3cnn4cccnc34)O2)CC1.
What is the InChIKey of N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HSGSMCNJDUGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(2)5-11-25-12-7-21(8-13-25)6-4-17(28-21)14-23-20(27)18-15-24-26-10-3-9-22-19(18)26/h3,5,9-10,15,17H,4,6-8,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 126467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).