2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C24H30N8O — CID 67561422

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cc(C)c4nc(C)c(C)nc4c3)c(=O)c21
InChIInChI=1S/C24H30N8O/c1-5-31-22-20(29-24(31)30-8-6-7-18(25)13-30)11-26-32(23(22)33)12-17-9-14(2)21-19(10-17)27-15(3)16(4)28-21/h9-11,18H,5-8,12-13,25H2,1-4H3/t18-/m1/s1
InChIKeyCDHSAXJIBCQRCW-GOSISDBHSA-N
MW446.56 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 67561422) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID67561422
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cc(C)c4nc(C)c(C)nc4c3)c(=O)c21
InChIInChI=1S/C24H30N8O/c1-5-31-22-20(29-24(31)30-8-6-7-18(25)13-30)11-26-32(23(22)33)12-17-9-14(2)21-19(10-17)27-15(3)16(4)28-21/h9-11,18H,5-8,12-13,25H2,1-4H3/t18-/m1/s1
InChIKeyCDHSAXJIBCQRCW-GOSISDBHSA-N
XLogP2.46
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one with MolForge

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Related Compounds

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-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
CID 70992623
2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 123280947
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-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
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-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054441
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
3-[2-(3-aminopiperidin-1-yl)-3-ethyl-5-(1,5-naphthyridin-3-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]propanenitrile
CID 71056126
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 70333425

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 67561422) is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cc(C)c4nc(C)c(C)nc4c3)c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is CDHSAXJIBCQRCW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N8O/c1-5-31-22-20(29-24(31)30-8-6-7-18(25)13-30)11-26-32(23(22)33)12-17-9-14(2)21-19(10-17)27-15(3)16(4)28-21/h9-11,18H,5-8,12-13,25H2,1-4H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 67561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).