lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride

C41H66ClLiN2O6 — CID 158293340

IUPAClithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride
SMILESCCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1.CCCCCCCCOc1ccc([C@@H]2CC[C@]3(COC(=O)N3)C2)cc1.Cl.[Li+].[OH-]
InChIInChI=1S/C21H31NO3.C20H33NO2.ClH.Li.H2O/c1-2-3-4-5-6-7-14-24-19-10-8-17(9-11-19)18-12-13-21(15-18)16-25-20(23)22-21;1-2-3-4-5-6-7-14-23-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-22;;;/h8-11,18H,2-7,12-16H2,1H3,(H,22,23);8-11,18,22H,2-7,12-16,21H2,1H3;1H;;1H2/q;;;+1;/p-1/t18-,21-;18-,20-;;;/m11.../s1
InChIKeySIXOUTQVYIYOTH-MWWBVMSISA-M
MW725.38 g/mol
LogP6.80
Rot. Bonds19

About lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride

lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride (PubChem CID 158293340) has the molecular formula C41H66ClLiN2O6 and a molecular weight of 725.38 g/mol. Its IUPAC name is lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride
PubChem CID158293340
Molecular FormulaC41H66ClLiN2O6
Molecular Weight725.38 g/mol
Exact Mass724.48
IUPAC Namelithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride
SMILESCCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1.CCCCCCCCOc1ccc([C@@H]2CC[C@]3(COC(=O)N3)C2)cc1.Cl.[Li+].[OH-]
InChIInChI=1S/C21H31NO3.C20H33NO2.ClH.Li.H2O/c1-2-3-4-5-6-7-14-24-19-10-8-17(9-11-19)18-12-13-21(15-18)16-25-20(23)22-21;1-2-3-4-5-6-7-14-23-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-22;;;/h8-11,18H,2-7,12-16H2,1H3,(H,22,23);8-11,18,22H,2-7,12-16,21H2,1H3;1H;;1H2/q;;;+1;/p-1/t18-,21-;18-,20-;;;/m11.../s1
InChIKeySIXOUTQVYIYOTH-MWWBVMSISA-M
XLogP6.80
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.38
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride with MolForge

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Related Compounds

[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
[(1R,3R)-1-amino-3-[4-(2-phenylethoxy)phenyl]cyclopentyl]methanol
CID 141211633
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 126581802
[(1S,3R)-1-amino-3-[4-(3-thiophen-2-ylpropoxy)phenyl]cyclopentyl]methanol
CID 68934675
(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 86730048
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate
CID 123989266
(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 118877468
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560
[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 118877396

Frequently Asked Questions

What is the IUPAC name of lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride?
The IUPAC name of lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride (CID 158293340) is lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride.
What is the SMILES notation for lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride?
The canonical SMILES for lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride is CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1.CCCCCCCCOc1ccc([C@@H]2CC[C@]3(COC(=O)N3)C2)cc1.Cl.[Li+].[OH-].
What is the InChIKey of lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride?
The InChIKey is SIXOUTQVYIYOTH-MWWBVMSISA-M. The full InChI is InChI=1S/C21H31NO3.C20H33NO2.ClH.Li.H2O/c1-2-3-4-5-6-7-14-24-19-10-8-17(9-11-19)18-12-13-21(15-18)16-25-20(23)22-21;1-2-3-4-5-6-7-14-23-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-22;;;/h8-11,18H,2-7,12-16H2,1H3,(H,22,23);8-11,18,22H,2-7,12-16,21H2,1H3;1H;;1H2/q;;;+1;/p-1/t18-,21-;18-,20-;;;/m11.../s1.
What are the key properties of lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride?
lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride has a molecular weight of 725.38 g/mol, XLogP of 6.80, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride is sourced from PubChem (CID 158293340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).