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

C23H31N5O2 — CID 136598261

IUPAC(3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol
SMILESCN(c1ccc(-c2cc3c(cc2O)/C(=N/O)CC3)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H31N5O2/c1-22(2)12-15(13-23(3,4)27-22)28(5)21-9-8-18(24-25-21)17-10-14-6-7-19(26-30)16(14)11-20(17)29/h8-11,15,27,29-30H,6-7,12-13H2,1-5H3/b26-19+
InChIKeyZPIQOPDDEXWDPB-LGUFXXKBSA-N
MW409.53 g/mol
LogP3.72
Rot. Bonds3

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

(3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol (PubChem CID 136598261) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol
PubChem CID136598261
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol
SMILESCN(c1ccc(-c2cc3c(cc2O)/C(=N/O)CC3)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H31N5O2/c1-22(2)12-15(13-23(3,4)27-22)28(5)21-9-8-18(24-25-21)17-10-14-6-7-19(26-30)16(14)11-20(17)29/h8-11,15,27,29-30H,6-7,12-13H2,1-5H3/b26-19+
InChIKeyZPIQOPDDEXWDPB-LGUFXXKBSA-N
XLogP3.72
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol?
The IUPAC name of (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol (CID 136598261) is (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol.
What is the SMILES notation for (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol?
The canonical SMILES for (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol is CN(c1ccc(-c2cc3c(cc2O)/C(=N/O)CC3)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol?
The InChIKey is ZPIQOPDDEXWDPB-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-22(2)12-15(13-23(3,4)27-22)28(5)21-9-8-18(24-25-21)17-10-14-6-7-19(26-30)16(14)11-20(17)29/h8-11,15,27,29-30H,6-7,12-13H2,1-5H3/b26-19+.
What are the key properties of (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol?
(3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol has a molecular weight of 409.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,2-dihydroinden-5-ol is sourced from PubChem (CID 136598261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).