[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

C21H27N5O2 — CID 154815779

IUPAC[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESCC[C@]1(C(=O)N2CCCCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cnc2cccnn12
InChIInChI=1S/C21H27N5O2/c1-2-21(20(28)24-11-4-3-5-12-24)13-15-8-9-17(21)25(15)19(27)16-14-22-18-7-6-10-23-26(16)18/h6-7,10,14-15,17H,2-5,8-9,11-13H2,1H3/t15-,17+,21+/m1/s1
InChIKeyVALDPKOCVVPAJO-KUDFPVQQSA-N
MW381.48 g/mol
LogP2.52
Rot. Bonds3

About [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 154815779) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID154815779
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESCC[C@]1(C(=O)N2CCCCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cnc2cccnn12
InChIInChI=1S/C21H27N5O2/c1-2-21(20(28)24-11-4-3-5-12-24)13-15-8-9-17(21)25(15)19(27)16-14-22-18-7-6-10-23-26(16)18/h6-7,10,14-15,17H,2-5,8-9,11-13H2,1H3/t15-,17+,21+/m1/s1
InChIKeyVALDPKOCVVPAJO-KUDFPVQQSA-N
XLogP2.52
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)imidazo[1,2-b]pyridazine-2-carboxamide
CID 132219865
(1R,5R,11aS)-3-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56878014
(1R,2S,9S)-11-(imidazo[1,2-b]pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841846
N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118061534
1-[6-[4-(1-Aminocyclopentanecarbonyl)piperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethanone
CID 141633561
N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 156535679
({5-[1-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70777495
[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 95895657
[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 95895658
4-(Imidazo[1,2-b]pyridazine-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 121582677
(3R)-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 124262293
(3S)-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 124262294

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 154815779) is [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is CC[C@]1(C(=O)N2CCCCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cnc2cccnn12.
What is the InChIKey of [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is VALDPKOCVVPAJO-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-21(20(28)24-11-4-3-5-12-24)13-15-8-9-17(21)25(15)19(27)16-14-22-18-7-6-10-23-26(16)18/h6-7,10,14-15,17H,2-5,8-9,11-13H2,1H3/t15-,17+,21+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
[(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-ethyl-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 154815779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).