2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide

C22H36N4O3 — CID 45182141

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
SMILESCc1cc(C)n(C(C)C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n1
InChIInChI=1S/C22H36N4O3/c1-15(2)12-20(27)25-10-8-22(9-11-25)7-6-19(29-22)14-23-21(28)18(5)26-17(4)13-16(3)24-26/h13,15,18-19H,6-12,14H2,1-5H3,(H,23,28)
InChIKeyOPCHUPQWBSUUTD-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.76
Rot. Bonds6

About 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide

2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide (PubChem CID 45182141) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
PubChem CID45182141
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
SMILESCc1cc(C)n(C(C)C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n1
InChIInChI=1S/C22H36N4O3/c1-15(2)12-20(27)25-10-8-22(9-11-25)7-6-19(29-22)14-23-21(28)18(5)26-17(4)13-16(3)24-26/h13,15,18-19H,6-12,14H2,1-5H3,(H,23,28)
InChIKeyOPCHUPQWBSUUTD-UHFFFAOYSA-N
XLogP2.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide (CID 45182141) is 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide is Cc1cc(C)n(C(C)C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide?
The InChIKey is OPCHUPQWBSUUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-15(2)12-20(27)25-10-8-22(9-11-25)7-6-19(29-22)14-23-21(28)18(5)26-17(4)13-16(3)24-26/h13,15,18-19H,6-12,14H2,1-5H3,(H,23,28).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide has a molecular weight of 404.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide is sourced from PubChem (CID 45182141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).