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

C26H28N6O2 — CID 11442459

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3cccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H28N6O2/c1-3-4-15-31-23-22(28-26(31)30-14-8-12-20(27)17-30)24(33)29(2)32(25(23)34)16-19-11-7-10-18-9-5-6-13-21(18)19/h5-7,9-11,13,20H,8,12,14-17,27H2,1-2H3/t20-/m1/s1
InChIKeyUCSWLSLCUQRQNP-HXUWFJFHSA-N
MW456.55 g/mol
LogP2.05
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 11442459) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
PubChem CID11442459
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3cccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H28N6O2/c1-3-4-15-31-23-22(28-26(31)30-14-8-12-20(27)17-30)24(33)29(2)32(25(23)34)16-19-11-7-10-18-9-5-6-13-21(18)19/h5-7,9-11,13,20H,8,12,14-17,27H2,1-2H3/t20-/m1/s1
InChIKeyUCSWLSLCUQRQNP-HXUWFJFHSA-N
XLogP2.05
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione with MolForge

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Related Compounds

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 59747821
tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69202860
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
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101
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-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
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-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 69200441
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-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 70333425
tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69201539
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 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) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(=O)n(C)n(Cc3cccc4ccccc34)c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is UCSWLSLCUQRQNP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-3-4-15-31-23-22(28-26(31)30-14-8-12-20(27)17-30)24(33)29(2)32(25(23)34)16-19-11-7-10-18-9-5-6-13-21(18)19/h5-7,9-11,13,20H,8,12,14-17,27H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 456.55 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 11442459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).