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

C24H28N6O — CID 67560532

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c(C)ccc4ccccc34)c(=O)c21
InChIInChI=1S/C24H28N6O/c1-3-29-22-21(27-24(29)28-12-6-8-18(25)14-28)13-26-30(23(22)31)15-20-16(2)10-11-17-7-4-5-9-19(17)20/h4-5,7,9-11,13,18H,3,6,8,12,14-15,25H2,1-2H3/t18-/m1/s1
InChIKeyDVMAWILQKDGJQX-GOSISDBHSA-N
MW416.53 g/mol
LogP3.05
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 67560532) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID67560532
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c(C)ccc4ccccc34)c(=O)c21
InChIInChI=1S/C24H28N6O/c1-3-29-22-21(27-24(29)28-12-6-8-18(25)14-28)13-26-30(23(22)31)15-20-16(2)10-11-17-7-4-5-9-19(17)20/h4-5,7,9-11,13,18H,3,6,8,12,14-15,25H2,1-2H3/t18-/m1/s1
InChIKeyDVMAWILQKDGJQX-GOSISDBHSA-N
XLogP3.05
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054441
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-(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
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
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 70333425
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)-5-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-prop-1-ynylimidazo[4,5-d]pyridazin-4-one
CID 142903136

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 67560532) is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-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-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3c(C)ccc4ccccc34)c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is DVMAWILQKDGJQX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O/c1-3-29-22-21(27-24(29)28-12-6-8-18(25)14-28)13-26-30(23(22)31)15-20-16(2)10-11-17-7-4-5-9-19(17)20/h4-5,7,9-11,13,18H,3,6,8,12,14-15,25H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 416.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 67560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).