(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

C18H22BrN3O2S — CID 100671858

IUPAC(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@H]1C[C@H](O)C12CCN(c1ccc(-c3ccc(Br)s3)nn1)CC2
InChIInChI=1S/C18H22BrN3O2S/c1-2-24-15-11-14(23)18(15)7-9-22(10-8-18)17-6-3-12(20-21-17)13-4-5-16(19)25-13/h3-6,14-15,23H,2,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyZKXVZZROHJLFDZ-GJZGRUSLSA-N
MW424.36 g/mol
LogP3.72
Rot. Bonds4

About (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol (PubChem CID 100671858) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
PubChem CID100671858
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@H]1C[C@H](O)C12CCN(c1ccc(-c3ccc(Br)s3)nn1)CC2
InChIInChI=1S/C18H22BrN3O2S/c1-2-24-15-11-14(23)18(15)7-9-22(10-8-18)17-6-3-12(20-21-17)13-4-5-16(19)25-13/h3-6,14-15,23H,2,7-11H2,1H3/t14-,15-/m0/s1
InChIKeyZKXVZZROHJLFDZ-GJZGRUSLSA-N
XLogP3.72
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol (CID 100671858) is (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol is CCO[C@H]1C[C@H](O)C12CCN(c1ccc(-c3ccc(Br)s3)nn1)CC2.
What is the InChIKey of (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is ZKXVZZROHJLFDZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c1-2-24-15-11-14(23)18(15)7-9-22(10-8-18)17-6-3-12(20-21-17)13-4-5-16(19)25-13/h3-6,14-15,23H,2,7-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
(1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 424.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-7-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 100671858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).