1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C21H28N4O3 — CID 90639590

IUPAC1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)16-5-7-17(8-6-16)27-14-21(26)25-12-11-18(13-25)28-20-10-9-19(22-23-20)24(3)4/h5-10,15,18H,11-14H2,1-4H3
InChIKeySHFZDJUVGUJEQT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.72
Rot. Bonds7

About 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 90639590) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID90639590
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)16-5-7-17(8-6-16)27-14-21(26)25-12-11-18(13-25)28-20-10-9-19(22-23-20)24(3)4/h5-10,15,18H,11-14H2,1-4H3
InChIKeySHFZDJUVGUJEQT-UHFFFAOYSA-N
XLogP2.72
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 90639739
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90637390
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90639595
2-(4-propan-2-ylphenoxy)-1-(3-quinoxalin-2-yloxypyrrolidin-1-yl)ethanone
CID 126850631
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 90639732
[(3R)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100635081
1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 100636242
N-tert-butyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 90639762
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627626
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 90639741
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
[(3R)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 100637237

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 90639590) is 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)cc1.
What is the InChIKey of 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is SHFZDJUVGUJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)16-5-7-17(8-6-16)27-14-21(26)25-12-11-18(13-25)28-20-10-9-19(22-23-20)24(3)4/h5-10,15,18H,11-14H2,1-4H3.
What are the key properties of 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 90639590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).