3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid

C21H28N6O5 — CID 171322598

IUPAC3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
SMILESCCN1C(=O)N(CC(C)C)C2(CCN(C(=O)c3cnc4cccnn34)CC2)C1=O.O=CO
InChIInChI=1S/C20H26N6O3.CH2O2/c1-4-24-18(28)20(25(19(24)29)13-14(2)3)7-10-23(11-8-20)17(27)15-12-21-16-6-5-9-22-26(15)16;2-1-3/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyRMAYGDVALXDCJB-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.35
Rot. Bonds4

About 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid

3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid (PubChem CID 171322598) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid.

Molecular Properties

Compound Name3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
PubChem CID171322598
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
SMILESCCN1C(=O)N(CC(C)C)C2(CCN(C(=O)c3cnc4cccnn34)CC2)C1=O.O=CO
InChIInChI=1S/C20H26N6O3.CH2O2/c1-4-24-18(28)20(25(19(24)29)13-14(2)3)7-10-23(11-8-20)17(27)15-12-21-16-6-5-9-22-26(15)16;2-1-3/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyRMAYGDVALXDCJB-UHFFFAOYSA-N
XLogP1.35
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-8-(3-fluoropyridine-4-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623583
8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613314
formic acid;3-(2-hydroxyethyl)-8-(1H-imidazole-5-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 171322569
3-ethyl-8-(2-hydroxy-4-methoxybenzoyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623046
8-(4-methylbenzoyl)-1,3-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166621081
N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-8-(pyridazine-3-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 166619253
3-ethyl-8-[2-(3-fluorophenyl)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166615143
8-acetyl-3-[(2-methoxy-3-pyridinyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619987
3-(cyclobutylmethyl)-1-(2-methylpropyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616411
3-methyl-1-(2-methylpropyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428440
8-(2,6-dimethylpyridine-4-carbonyl)-1-(2-methylpropyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166615547
8-(2-ethoxyacetyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166624209

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The IUPAC name of 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid (CID 171322598) is 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid.
What is the SMILES notation for 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The canonical SMILES for 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid is CCN1C(=O)N(CC(C)C)C2(CCN(C(=O)c3cnc4cccnn34)CC2)C1=O.O=CO.
What is the InChIKey of 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The InChIKey is RMAYGDVALXDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.CH2O2/c1-4-24-18(28)20(25(19(24)29)13-14(2)3)7-10-23(11-8-20)17(27)15-12-21-16-6-5-9-22-26(15)16;2-1-3/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3;1H,(H,2,3).
What are the key properties of 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid has a molecular weight of 444.49 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(imidazo[1,2-b]pyridazine-3-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid is sourced from PubChem (CID 171322598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).