2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C23H24N8O3 — CID 21088917

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c[n+](=O)c4ccccc4n3[O-])c(=O)c21
InChIInChI=1S/C23H24N8O3/c1-2-3-11-28-21-18(26-23(28)27-10-6-7-16(24)13-27)12-25-29(22(21)32)14-17-15-30(33)19-8-4-5-9-20(19)31(17)34/h4-5,8-9,12,15-16H,6-7,10-11,13-14,24H2,1H3/t16-/m1/s1
InChIKeyHUQJWQSRGGWGDR-MRXNPFEDSA-N
MW460.50 g/mol
LogP0.81
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 21088917) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID21088917
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c[n+](=O)c4ccccc4n3[O-])c(=O)c21
InChIInChI=1S/C23H24N8O3/c1-2-3-11-28-21-18(26-23(28)27-10-6-7-16(24)13-27)12-25-29(22(21)32)14-17-15-30(33)19-8-4-5-9-20(19)31(17)34/h4-5,8-9,12,15-16H,6-7,10-11,13-14,24H2,1H3/t16-/m1/s1
InChIKeyHUQJWQSRGGWGDR-MRXNPFEDSA-N
XLogP0.81
TPSA132.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
CID 21054380
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(1,3-thiazol-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054533
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67560532
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-(isoquinolin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 67561592
2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 123280947
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione
CID 11784775
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one
CID 21054468
2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054441
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 21088917) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c[n+](=O)c4ccccc4n3[O-])c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is HUQJWQSRGGWGDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-2-3-11-28-21-18(26-23(28)27-10-6-7-16(24)13-27)12-25-29(22(21)32)14-17-15-30(33)19-8-4-5-9-20(19)31(17)34/h4-5,8-9,12,15-16H,6-7,10-11,13-14,24H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 460.50 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).