1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide

C22H36N4O3 — CID 45186618

IUPAC1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n(C)n1
InChIInChI=1S/C22H36N4O3/c1-5-6-17-14-19(25(4)24-17)21(28)23-15-18-7-8-22(29-18)9-11-26(12-10-22)20(27)13-16(2)3/h14,16,18H,5-13,15H2,1-4H3,(H,23,28)
InChIKeySKNXMVFEPYBLAL-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.69
Rot. Bonds7

About 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide

1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide (PubChem CID 45186618) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide
PubChem CID45186618
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n(C)n1
InChIInChI=1S/C22H36N4O3/c1-5-6-17-14-19(25(4)24-17)21(28)23-15-18-7-8-22(29-18)9-11-26(12-10-22)20(27)13-16(2)3/h14,16,18H,5-13,15H2,1-4H3,(H,23,28)
InChIKeySKNXMVFEPYBLAL-UHFFFAOYSA-N
XLogP2.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide (CID 45186618) is 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)NCC2CCC3(CCN(C(=O)CC(C)C)CC3)O2)n(C)n1.
What is the InChIKey of 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide?
The InChIKey is SKNXMVFEPYBLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-6-17-14-19(25(4)24-17)21(28)23-15-18-7-8-22(29-18)9-11-26(12-10-22)20(27)13-16(2)3/h14,16,18H,5-13,15H2,1-4H3,(H,23,28).
What are the key properties of 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide?
1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 45186618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).