3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C19H30N4O5 — CID 172912848

IUPAC3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCCc1[nH]nc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c1C.O=CO
InChIInChI=1S/C18H28N4O3.CH2O2/c1-5-14-12(2)15(20-19-14)16(23)22-8-6-18(7-9-22)10-13(11-21(3)4)25-17(18)24;2-1-3/h13H,5-11H2,1-4H3,(H,19,20);1H,(H,2,3)
InChIKeyMPKOAHUYALURFV-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.08
Rot. Bonds4

About 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172912848) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172912848
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCCc1[nH]nc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c1C.O=CO
InChIInChI=1S/C18H28N4O3.CH2O2/c1-5-14-12(2)15(20-19-14)16(23)22-8-6-18(7-9-22)10-13(11-21(3)4)25-17(18)24;2-1-3/h13H,5-11H2,1-4H3,(H,19,20);1H,(H,2,3)
InChIKeyMPKOAHUYALURFV-UHFFFAOYSA-N
XLogP1.08
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
CID 172912347
3-[(dimethylamino)methyl]-8-(5-hydroxypyridine-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912609
3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172911380
3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669525
8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356
3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910048
3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910451
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72875320
3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172912848) is 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CCc1[nH]nc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c1C.O=CO.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is MPKOAHUYALURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.CH2O2/c1-5-14-12(2)15(20-19-14)16(23)22-8-6-18(7-9-22)10-13(11-21(3)4)25-17(18)24;2-1-3/h13H,5-11H2,1-4H3,(H,19,20);1H,(H,2,3).
What are the key properties of 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 394.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172912848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).