1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone

C14H22N4O3 — CID 100635030

IUPAC1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1
InChIInChI=1S/C14H22N4O3/c1-4-20-10-14(19)18-8-7-11(9-18)21-13-6-5-12(15-16-13)17(2)3/h5-6,11H,4,7-10H2,1-3H3/t11-/m0/s1
InChIKeyQTDGTQNTNBPRJY-NSHDSACASA-N
MW294.36 g/mol
LogP0.56
Rot. Bonds6

About 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone

1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone (PubChem CID 100635030) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
PubChem CID100635030
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1
InChIInChI=1S/C14H22N4O3/c1-4-20-10-14(19)18-8-7-11(9-18)21-13-6-5-12(15-16-13)17(2)3/h5-6,11H,4,7-10H2,1-3H3/t11-/m0/s1
InChIKeyQTDGTQNTNBPRJY-NSHDSACASA-N
XLogP0.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone (CID 100635030) is 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1.
What is the InChIKey of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone?
The InChIKey is QTDGTQNTNBPRJY-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-20-10-14(19)18-8-7-11(9-18)21-13-6-5-12(15-16-13)17(2)3/h5-6,11H,4,7-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone?
1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone has a molecular weight of 294.36 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 100635030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).