(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone

C22H36N4O3 — CID 164635962

IUPAC(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone
SMILESCOCCO[C@H]1CN(C2CCN(C(=O)c3cc(C)n(C)n3)CC2)C12CCCCC2
InChIInChI=1S/C22H36N4O3/c1-17-15-19(23-24(17)2)21(27)25-11-7-18(8-12-25)26-16-20(29-14-13-28-3)22(26)9-5-4-6-10-22/h15,18,20H,4-14,16H2,1-3H3/t20-/m0/s1
InChIKeyKPSDMTXPZKXBIS-FQEVSTJZSA-N
MW404.56 g/mol
LogP2.38
Rot. Bonds6

About (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone (PubChem CID 164635962) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone
PubChem CID164635962
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone
SMILESCOCCO[C@H]1CN(C2CCN(C(=O)c3cc(C)n(C)n3)CC2)C12CCCCC2
InChIInChI=1S/C22H36N4O3/c1-17-15-19(23-24(17)2)21(27)25-11-7-18(8-12-25)26-16-20(29-14-13-28-3)22(26)9-5-4-6-10-22/h15,18,20H,4-14,16H2,1-3H3/t20-/m0/s1
InChIKeyKPSDMTXPZKXBIS-FQEVSTJZSA-N
XLogP2.38
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 114219198
methyl 2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]acetate
CID 169284591
(1,5-dimethylpyrazol-3-yl)-[4-(3-methoxy-2-pyridin-4-ylazetidin-1-yl)piperidin-1-yl]methanone
CID 171142320
(3-chloropyrrolidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 130485656
(1,5-dimethylpyrazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646076
(1,5-dimethylpyrazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646075
[4-(1-aminoethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 119518635
[4-(2-methoxyethoxy)piperidin-1-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 91918283
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
N-[1-(2-methoxyethyl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 172899699
[4-[(4-chlorotriazol-1-yl)methyl]piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 169284586

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone (CID 164635962) is (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone is COCCO[C@H]1CN(C2CCN(C(=O)c3cc(C)n(C)n3)CC2)C12CCCCC2.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone?
The InChIKey is KPSDMTXPZKXBIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-17-15-19(23-24(17)2)21(27)25-11-7-18(8-12-25)26-16-20(29-14-13-28-3)22(26)9-5-4-6-10-22/h15,18,20H,4-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone has a molecular weight of 404.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 164635962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).