2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione

C23H27N7O2 — CID 70333425

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccc4ccccc4n3)c(=O)c21
InChIInChI=1S/C23H27N7O2/c1-3-29-20-19(26-23(29)28-12-6-8-16(24)13-28)21(31)27(2)30(22(20)32)14-17-11-10-15-7-4-5-9-18(15)25-17/h4-5,7,9-11,16H,3,6,8,12-14,24H2,1-2H3/t16-/m1/s1
InChIKeyMVDBCKFLYSXRAT-MRXNPFEDSA-N
MW433.52 g/mol
LogP1.44
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione

2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 70333425) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
PubChem CID70333425
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccc4ccccc4n3)c(=O)c21
InChIInChI=1S/C23H27N7O2/c1-3-29-20-19(26-23(29)28-12-6-8-16(24)13-28)21(31)27(2)30(22(20)32)14-17-11-10-15-7-4-5-9-18(15)25-17/h4-5,7,9-11,16H,3,6,8,12-14,24H2,1-2H3/t16-/m1/s1
InChIKeyMVDBCKFLYSXRAT-MRXNPFEDSA-N
XLogP1.44
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 71056108
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
6-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 59747827
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583065
6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 89232027
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
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 59747821
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 23582602
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
CID 23582669
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-5-(isoquinolin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 67561592

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione (CID 70333425) is 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is CCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3ccc4ccccc4n3)c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is MVDBCKFLYSXRAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-3-29-20-19(26-23(29)28-12-6-8-16(24)13-28)21(31)27(2)30(22(20)32)14-17-11-10-15-7-4-5-9-18(15)25-17/h4-5,7,9-11,16H,3,6,8,12-14,24H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 433.52 g/mol, XLogP of 1.44, 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-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 70333425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).