[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H28N4O3 — CID 109123607

IUPAC[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCC(C)(C)c1ccc(Nc2ccc(C(=O)N3CCC4(CC3)OCCO4)nn2)cc1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)16-4-6-17(7-5-16)23-19-9-8-18(24-25-19)20(27)26-12-10-22(11-13-26)28-14-15-29-22/h4-9H,10-15H2,1-3H3,(H,23,25)
InChIKeyZOOAUZCGXKVXAQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.50
Rot. Bonds3

About [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109123607) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109123607
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCC(C)(C)c1ccc(Nc2ccc(C(=O)N3CCC4(CC3)OCCO4)nn2)cc1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)16-4-6-17(7-5-16)23-19-9-8-18(24-25-19)20(27)26-12-10-22(11-13-26)28-14-15-29-22/h4-9H,10-15H2,1-3H3,(H,23,25)
InChIKeyZOOAUZCGXKVXAQ-UHFFFAOYSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(4-chloroanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109123612
[6-(4-tert-butylanilino)-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109160057
[6-(2-chloroanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109123610
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(2-methylphenyl)methylamino]pyridazin-3-yl]methanone
CID 109118019
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(furan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109117379
azepan-1-yl-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]methanone
CID 109126497
1-[4-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]amino]phenyl]ethanone
CID 109160080
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-ethylanilino)pyrazin-2-yl]methanone
CID 109285978
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372936
[6-(4-bromoanilino)pyridazin-3-yl]-morpholin-4-ylmethanone
CID 109114727
[6-(4-methylanilino)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112707
3-(4-tert-butylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028387

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109123607) is [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is CC(C)(C)c1ccc(Nc2ccc(C(=O)N3CCC4(CC3)OCCO4)nn2)cc1.
What is the InChIKey of [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is ZOOAUZCGXKVXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(2,3)16-4-6-17(7-5-16)23-19-9-8-18(24-25-19)20(27)26-12-10-22(11-13-26)28-14-15-29-22/h4-9H,10-15H2,1-3H3,(H,23,25).
What are the key properties of [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109123607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).