[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride

C20H33ClN4O3 — CID 154897626

IUPAC[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride
SMILESCl.NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cn[nH]c1C1CCCCC1)CC2
InChIInChI=1S/C20H32N4O3.ClH/c21-8-11-27-17-12-16(25)20(17)6-9-24(10-7-20)19(26)15-13-22-23-18(15)14-4-2-1-3-5-14;/h13-14,16-17,25H,1-12,21H2,(H,22,23);1H/t16-,17+;/m1./s1
InChIKeyLXVGHJUFWNFNBV-PPPUBMIESA-N
MW412.96 g/mol
LogP2.21
Rot. Bonds5

About [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride (PubChem CID 154897626) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride
PubChem CID154897626
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride
SMILESCl.NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cn[nH]c1C1CCCCC1)CC2
InChIInChI=1S/C20H32N4O3.ClH/c21-8-11-27-17-12-16(25)20(17)6-9-24(10-7-20)19(26)15-13-22-23-18(15)14-4-2-1-3-5-14;/h13-14,16-17,25H,1-12,21H2,(H,22,23);1H/t16-,17+;/m1./s1
InChIKeyLXVGHJUFWNFNBV-PPPUBMIESA-N
XLogP2.21
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-chlorophenyl)methanone
CID 72862589
(5-cyclohexyl-1H-pyrazol-4-yl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97144176
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 154896563
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(furan-3-yl)methanone
CID 72865603
[(1S,3R)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 133132279
methyl 4-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
CID 70755411
(3R,4R)-1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157014502
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 70754698
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
CID 154896707
(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
CID 154896596
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 86283754
(5-cyclohexyl-1H-pyrazol-4-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 118765935

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride (CID 154897626) is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride is Cl.NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cn[nH]c1C1CCCCC1)CC2.
What is the InChIKey of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The InChIKey is LXVGHJUFWNFNBV-PPPUBMIESA-N. The full InChI is InChI=1S/C20H32N4O3.ClH/c21-8-11-27-17-12-16(25)20(17)6-9-24(10-7-20)19(26)15-13-22-23-18(15)14-4-2-1-3-5-14;/h13-14,16-17,25H,1-12,21H2,(H,22,23);1H/t16-,17+;/m1./s1.
What are the key properties of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride?
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 154897626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).