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

C19H20N8O — CID 136633946

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(=O)n(Cc4cnc5ccccc5n4)ncc3[nH]2)C1
InChIInChI=1S/C19H20N8O/c20-12-4-3-7-26(10-12)19-24-16-9-22-27(18(28)17(16)25-19)11-13-8-21-14-5-1-2-6-15(14)23-13/h1-2,5-6,8-9,12H,3-4,7,10-11,20H2,(H,24,25)/t12-/m1/s1
InChIKeyRXSQTFGHHHLVEI-GFCCVEGCSA-N
MW376.42 g/mol
LogP1.04
Rot. Bonds3

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

2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 136633946) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID136633946
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
SMILESN[C@@H]1CCCN(c2nc3c(=O)n(Cc4cnc5ccccc5n4)ncc3[nH]2)C1
InChIInChI=1S/C19H20N8O/c20-12-4-3-7-26(10-12)19-24-16-9-22-27(18(28)17(16)25-19)11-13-8-21-14-5-1-2-6-15(14)23-13/h1-2,5-6,8-9,12H,3-4,7,10-11,20H2,(H,24,25)/t12-/m1/s1
InChIKeyRXSQTFGHHHLVEI-GFCCVEGCSA-N
XLogP1.04
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one (CID 136633946) is 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one is N[C@@H]1CCCN(c2nc3c(=O)n(Cc4cnc5ccccc5n4)ncc3[nH]2)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is RXSQTFGHHHLVEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N8O/c20-12-4-3-7-26(10-12)19-24-16-9-22-27(18(28)17(16)25-19)11-13-8-21-14-5-1-2-6-15(14)23-13/h1-2,5-6,8-9,12H,3-4,7,10-11,20H2,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 376.42 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 136633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).