2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one

C18H20N6O2 — CID 136633950

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(=O)n(CC(=O)c4ccccc4)ncc3[nH]2)C1
InChIInChI=1S/C18H20N6O2/c19-13-7-4-8-23(10-13)18-21-14-9-20-24(17(26)16(14)22-18)11-15(25)12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,19H2,(H,21,22)/t13-/m1/s1
InChIKeyKXKDSYYSUVWGNS-CYBMUJFWSA-N
MW352.40 g/mol
LogP0.93
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 136633950) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID136633950
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(=O)n(CC(=O)c4ccccc4)ncc3[nH]2)C1
InChIInChI=1S/C18H20N6O2/c19-13-7-4-8-23(10-13)18-21-14-9-20-24(17(26)16(14)22-18)11-15(25)12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,19H2,(H,21,22)/t13-/m1/s1
InChIKeyKXKDSYYSUVWGNS-CYBMUJFWSA-N
XLogP0.93
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one (CID 136633950) is 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one is N[C@@H]1CCCN(c2nc3c(=O)n(CC(=O)c4ccccc4)ncc3[nH]2)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is KXKDSYYSUVWGNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-13-7-4-8-23(10-13)18-21-14-9-20-24(17(26)16(14)22-18)11-15(25)12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,19H2,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 352.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 136633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).