2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one

C23H29N7OS — CID 70992623

IUPAC2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCCC(N)C2)nc2cnn(CC3=NC(C)(C)c4ccccc4S3)c(=O)c21
InChIInChI=1S/C23H29N7OS/c1-4-29-20-17(26-22(29)28-11-7-8-15(24)13-28)12-25-30(21(20)31)14-19-27-23(2,3)16-9-5-6-10-18(16)32-19/h5-6,9-10,12,15H,4,7-8,11,13-14,24H2,1-3H3
InChIKeyIETAFAGWRDQHOX-UHFFFAOYSA-N
MW451.60 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one (PubChem CID 70992623) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
PubChem CID70992623
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
SMILESCCn1c(N2CCCC(N)C2)nc2cnn(CC3=NC(C)(C)c4ccccc4S3)c(=O)c21
InChIInChI=1S/C23H29N7OS/c1-4-29-20-17(26-22(29)28-11-7-8-15(24)13-28)12-25-30(21(20)31)14-19-27-23(2,3)16-9-5-6-10-18(16)32-19/h5-6,9-10,12,15H,4,7-8,11,13-14,24H2,1-3H3
InChIKeyIETAFAGWRDQHOX-UHFFFAOYSA-N
XLogP2.98
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one with MolForge

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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-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-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67561422
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-(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-but-2-ynyl-5-(1,3-thiazol-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054533
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
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)-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-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 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) is 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one is CCn1c(N2CCCC(N)C2)nc2cnn(CC3=NC(C)(C)c4ccccc4S3)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is IETAFAGWRDQHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-4-29-20-17(26-22(29)28-11-7-8-15(24)13-28)12-25-30(21(20)31)14-19-27-23(2,3)16-9-5-6-10-18(16)32-19/h5-6,9-10,12,15H,4,7-8,11,13-14,24H2,1-3H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 451.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70992623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).