methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C19H28N4O3 — CID 45208310

IUPACmethyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cn(C)nc1C)CC2
InChIInChI=1S/C19H28N4O3/c1-5-8-23-17(24)11-16(18(25)26-4)19(23)6-9-22(10-7-19)13-15-12-21(3)20-14(15)2/h5,12,16H,1,6-11,13H2,2-4H3
InChIKeyJIPSAGWAYFSOQB-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.27
Rot. Bonds5

About methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45208310) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45208310
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namemethyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cn(C)nc1C)CC2
InChIInChI=1S/C19H28N4O3/c1-5-8-23-17(24)11-16(18(25)26-4)19(23)6-9-22(10-7-19)13-15-12-21(3)20-14(15)2/h5,12,16H,1,6-11,13H2,2-4H3
InChIKeyJIPSAGWAYFSOQB-UHFFFAOYSA-N
XLogP1.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.27
H-Bond Donors ≤ 50
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 methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45208310) is methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cn(C)nc1C)CC2.
What is the InChIKey of methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is JIPSAGWAYFSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-8-23-17(24)11-16(18(25)26-4)19(23)6-9-22(10-7-19)13-15-12-21(3)20-14(15)2/h5,12,16H,1,6-11,13H2,2-4H3.
What are the key properties of methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45208310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).