methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate

C21H32N4O3 — CID 72902704

IUPACmethyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CN2CCC3(CC2)CC(=O)N(CC=C(C)C)C3)cn1
InChIInChI=1S/C21H32N4O3/c1-17(2)4-8-24-16-21(12-19(24)26)6-10-23(11-7-21)14-18-13-22-25(15-18)9-5-20(27)28-3/h4,13,15H,5-12,14,16H2,1-3H3
InChIKeyYFVMPDVREHFAGG-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.23
Rot. Bonds7

About methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate

methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate (PubChem CID 72902704) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
PubChem CID72902704
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Namemethyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CN2CCC3(CC2)CC(=O)N(CC=C(C)C)C3)cn1
InChIInChI=1S/C21H32N4O3/c1-17(2)4-8-24-16-21(12-19(24)26)6-10-23(11-7-21)14-18-13-22-25(15-18)9-5-20(27)28-3/h4,13,15H,5-12,14,16H2,1-3H3
InChIKeyYFVMPDVREHFAGG-UHFFFAOYSA-N
XLogP2.23
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate
CID 96572132
2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72894081
methyl 3-[4-[[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate
CID 135990778
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70782523
2-(3-methoxypropyl)-8-[3-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
2-(3-methylbut-2-enyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
CID 72849443
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
6-[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
CID 72928045
methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate
CID 70750404
methyl 3-(4-chloropyrazol-1-yl)propanoate
CID 7017157
1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56748081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate (CID 72902704) is methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate is COC(=O)CCn1cc(CN2CCC3(CC2)CC(=O)N(CC=C(C)C)C3)cn1.
What is the InChIKey of methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate?
The InChIKey is YFVMPDVREHFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-17(2)4-8-24-16-21(12-19(24)26)6-10-23(11-7-21)14-18-13-22-25(15-18)9-5-20(27)28-3/h4,13,15H,5-12,14,16H2,1-3H3.
What are the key properties of methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate?
methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate has a molecular weight of 388.51 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 72902704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).