(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

C21H36Cl2N2O2S — CID 154896596

IUPAC(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCl.Cl.NCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(C3CCCCC3)s1)CC2
InChIInChI=1S/C21H34N2O2S.2ClH/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16;;/h6-7,16,19-20,24H,1-5,8-15,22H2;2*1H/t19-,20+;;/m1../s1
InChIKeyRYJFOHXTZNUXHN-AAYDIPMQSA-N
MW451.50 g/mol
LogP4.33
Rot. Bonds6

About (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (PubChem CID 154896596) has the molecular formula C21H36Cl2N2O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
PubChem CID154896596
Molecular FormulaC21H36Cl2N2O2S
Molecular Weight451.50 g/mol
Exact Mass450.19
IUPAC Name(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCl.Cl.NCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(C3CCCCC3)s1)CC2
InChIInChI=1S/C21H34N2O2S.2ClH/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16;;/h6-7,16,19-20,24H,1-5,8-15,22H2;2*1H/t19-,20+;;/m1../s1
InChIKeyRYJFOHXTZNUXHN-AAYDIPMQSA-N
XLogP4.33
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70771488
(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 70712874
(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133130332
(1S,3R)-3-(2-aminoethoxy)-7-(1-benzofuran-2-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 133114365
3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 78086171
(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 70725923
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride
CID 154897626
(1R,3S)-3-(2-aminoethoxy)-7-[(2-methoxynaphthalen-1-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70784577
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(furan-3-yl)methanone
CID 72865603
7-(4-cyclopentylpyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 156607297
(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 133130472
1-[(5-cyclopentylthiophen-2-yl)methyl]pyrrolidin-3-amine
CID 77092531

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (CID 154896596) is (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is Cl.Cl.NCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(C3CCCCC3)s1)CC2.
What is the InChIKey of (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The InChIKey is RYJFOHXTZNUXHN-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H34N2O2S.2ClH/c22-10-13-25-20-14-19(24)21(20)8-11-23(12-9-21)15-17-6-7-18(26-17)16-4-2-1-3-5-16;;/h6-7,16,19-20,24H,1-5,8-15,22H2;2*1H/t19-,20+;;/m1../s1.
What are the key properties of (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride has a molecular weight of 451.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is sourced from PubChem (CID 154896596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).