2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride

C28H45ClN2O6 — CID 160500157

IUPAC2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC2(CC1)CC(OCCO)C2.OCCOC1CC2(CCNCC2)C1
InChIInChI=1S/C18H25NO4.C10H19NO2.ClH/c20-10-11-22-16-12-18(13-16)6-8-19(9-7-18)17(21)23-14-15-4-2-1-3-5-15;12-5-6-13-9-7-10(8-9)1-3-11-4-2-10;/h1-5,16,20H,6-14H2;9,11-12H,1-8H2;1H
InChIKeyAZMFQULRAYFNQV-UHFFFAOYSA-N
MW541.13 g/mol
LogP3.53
Rot. Bonds8

About 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride

2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride (PubChem CID 160500157) has the molecular formula C28H45ClN2O6 and a molecular weight of 541.13 g/mol. Its IUPAC name is 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
PubChem CID160500157
Molecular FormulaC28H45ClN2O6
Molecular Weight541.13 g/mol
Exact Mass540.30
IUPAC Name2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC2(CC1)CC(OCCO)C2.OCCOC1CC2(CCNCC2)C1
InChIInChI=1S/C18H25NO4.C10H19NO2.ClH/c20-10-11-22-16-12-18(13-16)6-8-19(9-7-18)17(21)23-14-15-4-2-1-3-5-15;12-5-6-13-9-7-10(8-9)1-3-11-4-2-10;/h1-5,16,20H,6-14H2;9,11-12H,1-8H2;1H
InChIKeyAZMFQULRAYFNQV-UHFFFAOYSA-N
XLogP3.53
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212

Frequently Asked Questions

What is the IUPAC name of 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The IUPAC name of 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride (CID 160500157) is 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride.
What is the SMILES notation for 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The canonical SMILES for 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CCC2(CC1)CC(OCCO)C2.OCCOC1CC2(CCNCC2)C1.
What is the InChIKey of 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The InChIKey is AZMFQULRAYFNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C10H19NO2.ClH/c20-10-11-22-16-12-18(13-16)6-8-19(9-7-18)17(21)23-14-15-4-2-1-3-5-15;12-5-6-13-9-7-10(8-9)1-3-11-4-2-10;/h1-5,16,20H,6-14H2;9,11-12H,1-8H2;1H.
What are the key properties of 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride has a molecular weight of 541.13 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride is sourced from PubChem (CID 160500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).