1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane

C20H32N4O — CID 95199739

IUPAC1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane
SMILESC=CCC[C@@H](CN1CCCC1)Oc1ccc(N2CCCCCC2)nn1
InChIInChI=1S/C20H32N4O/c1-2-3-10-18(17-23-13-8-9-14-23)25-20-12-11-19(21-22-20)24-15-6-4-5-7-16-24/h2,11-12,18H,1,3-10,13-17H2/t18-/m0/s1
InChIKeyBXEMOOUJYXQXAO-SFHVURJKSA-N
MW344.50 g/mol
LogP3.67
Rot. Bonds8

About 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane

1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane (PubChem CID 95199739) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane
PubChem CID95199739
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane
SMILESC=CCC[C@@H](CN1CCCC1)Oc1ccc(N2CCCCCC2)nn1
InChIInChI=1S/C20H32N4O/c1-2-3-10-18(17-23-13-8-9-14-23)25-20-12-11-19(21-22-20)24-15-6-4-5-7-16-24/h2,11-12,18H,1,3-10,13-17H2/t18-/m0/s1
InChIKeyBXEMOOUJYXQXAO-SFHVURJKSA-N
XLogP3.67
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-Dimethylpyrrolidin-1-yl)-6-ethoxypyridazine
CID 75453550
3-[Bis-(2-hydroxyethyl)amino]-6-isopropoxypyridazine
CID 53913987
2-Propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane
CID 138033574
3-Cyclohexyloxy-6-pyrrolidin-1-ylpyridazine
CID 123398721
4-[6-(Oxan-4-yloxy)pyridazin-3-yl]morpholine
CID 140320825
3-Piperidin-1-yl-6-propan-2-yloxypyridazine
CID 158030889
6-[2-(diethylamino)ethoxy]-N,N-diethylpyridazin-3-amine
CID 21829282
6-[3-(diethylamino)propoxy]-N,N-diethylpyridazin-3-amine
CID 21829283
6-[4-(diethylamino)butoxy]-N,N-diethylpyridazin-3-amine
CID 21829284
6-[2-[2-(diethylamino)ethoxy]ethoxy]-N,N-diethylpyridazin-3-amine
CID 21829287
6-[5-(diethylamino)pentan-2-yloxy]-N,N-diethylpyridazin-3-amine
CID 21829288
2-[6-(diethylamino)pyridazin-3-yl]oxy-N,N,N',N'-tetraethylpropane-1,3-diamine
CID 21829289

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane (CID 95199739) is 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane is C=CCC[C@@H](CN1CCCC1)Oc1ccc(N2CCCCCC2)nn1.
What is the InChIKey of 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane?
The InChIKey is BXEMOOUJYXQXAO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N4O/c1-2-3-10-18(17-23-13-8-9-14-23)25-20-12-11-19(21-22-20)24-15-6-4-5-7-16-24/h2,11-12,18H,1,3-10,13-17H2/t18-/m0/s1.
What are the key properties of 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane?
1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane has a molecular weight of 344.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyridazin-3-yl]azepane is sourced from PubChem (CID 95199739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).