(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol

C22H27N7O2 — CID 156699115

IUPAC(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol
SMILESCC1(C)CC(n2nnc3cc(-c4cc5c(cc4O)/C(=N/O)CC5)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H27N7O2/c1-21(2)10-13(11-22(3,4)27-21)29-20-18(24-28-29)9-17(23-25-20)15-7-12-5-6-16(26-31)14(12)8-19(15)30/h7-9,13,27,30-31H,5-6,10-11H2,1-4H3/b26-16+
InChIKeyLNAFRHAHLZMSDN-WGOQTCKBSA-N
MW421.51 g/mol
LogP3.20
Rot. Bonds2

About (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol

(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol (PubChem CID 156699115) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol
PubChem CID156699115
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol
SMILESCC1(C)CC(n2nnc3cc(-c4cc5c(cc4O)/C(=N/O)CC5)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H27N7O2/c1-21(2)10-13(11-22(3,4)27-21)29-20-18(24-28-29)9-17(23-25-20)15-7-12-5-6-16(26-31)14(12)8-19(15)30/h7-9,13,27,30-31H,5-6,10-11H2,1-4H3/b26-16+
InChIKeyLNAFRHAHLZMSDN-WGOQTCKBSA-N
XLogP3.20
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol with MolForge

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Related Compounds

Votoplam
CID 147894286
5-(4-Methoxy-1,3,5-triazin-2-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156310380
2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,3,4-thiadiazol-2-yl)phenol
CID 156699087
2-fluoro-3-(1H-pyrazol-4-yl)-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 153382731
4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 153382783
6-[5-Fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine
CID 153382878
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156310354
2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]phenol
CID 156310408
2-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156310460
4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699057
4-[2-Fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one
CID 156699061
5-(3-Fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699082

Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol?
The IUPAC name of (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol (CID 156699115) is (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol.
What is the SMILES notation for (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol?
The canonical SMILES for (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol is CC1(C)CC(n2nnc3cc(-c4cc5c(cc4O)/C(=N/O)CC5)nnc32)CC(C)(C)N1.
What is the InChIKey of (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol?
The InChIKey is LNAFRHAHLZMSDN-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-21(2)10-13(11-22(3,4)27-21)29-20-18(24-28-29)9-17(23-25-20)15-7-12-5-6-16(26-31)14(12)8-19(15)30/h7-9,13,27,30-31H,5-6,10-11H2,1-4H3/b26-16+.
What are the key properties of (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol?
(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol has a molecular weight of 421.51 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol is sourced from PubChem (CID 156699115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).