[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone

C21H20N4O — CID 122560459

IUPAC[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cnc3cccnn23)cc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C21H20N4O/c26-21(24-13-17-4-1-2-5-18(17)14-24)16-9-7-15(8-10-16)19-12-22-20-6-3-11-23-25(19)20/h1-3,6-12,17-18H,4-5,13-14H2/t17-,18+
InChIKeyJLHVFRRLOIYBFO-HDICACEKSA-N
MW344.42 g/mol
LogP3.43
Rot. Bonds2

About [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone

[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone (PubChem CID 122560459) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
PubChem CID122560459
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cnc3cccnn23)cc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C21H20N4O/c26-21(24-13-17-4-1-2-5-18(17)14-24)16-9-7-15(8-10-16)19-12-22-20-6-3-11-23-25(19)20/h1-3,6-12,17-18H,4-5,13-14H2/t17-,18+
InChIKeyJLHVFRRLOIYBFO-HDICACEKSA-N
XLogP3.43
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
1-[(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 170511377
3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine
CID 176715171
8,8-difluoro-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118366350
(1R,9S)-11-acetyl-4-imidazo[1,2-b]pyridazin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505173
4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxylic acid
CID 70876393
2-(3-imidazo[1,2-b]pyridazin-3-ylphenyl)acetic acid
CID 155917758
(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916430
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
tert-butyl 2-imidazo[1,2-b]pyridazin-3-ylpyridine-4-carboxylate
CID 139447993
[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90105596

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone (CID 122560459) is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone is O=C(c1ccc(-c2cnc3cccnn23)cc1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone?
The InChIKey is JLHVFRRLOIYBFO-HDICACEKSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21(24-13-17-4-1-2-5-18(17)14-24)16-9-7-15(8-10-16)19-12-22-20-6-3-11-23-25(19)20/h1-3,6-12,17-18H,4-5,13-14H2/t17-,18+.
What are the key properties of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone?
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone has a molecular weight of 344.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone is sourced from PubChem (CID 122560459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).