(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

C22H28N2O3 — CID 124794176

IUPAC(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1ccc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-21-4-2-18(3-5-21)14-24-16-22(17-24)20(9-13-27-22)8-12-26-15-19-6-10-23-11-7-19/h2-7,10-11,20H,8-9,12-17H2,1H3/t20-/m0/s1
InChIKeyCWXVBHVYZNQASZ-FQEVSTJZSA-N
MW368.48 g/mol
LogP3.29
Rot. Bonds8

About (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124794176) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID124794176
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCOc1ccc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-21-4-2-18(3-5-21)14-24-16-22(17-24)20(9-13-27-22)8-12-26-15-19-6-10-23-11-7-19/h2-7,10-11,20H,8-9,12-17H2,1H3/t20-/m0/s1
InChIKeyCWXVBHVYZNQASZ-FQEVSTJZSA-N
XLogP3.29
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124790929
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124830836
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124805764
4-(2-ethoxyethyl)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 133141822
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124811684
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131662173
2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155832965
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719
2-[(2-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131653736

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124794176) is (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is COc1ccc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)cc1.
What is the InChIKey of (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is CWXVBHVYZNQASZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-21-4-2-18(3-5-21)14-24-16-22(17-24)20(9-13-27-22)8-12-26-15-19-6-10-23-11-7-19/h2-7,10-11,20H,8-9,12-17H2,1H3/t20-/m0/s1.
What are the key properties of (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 368.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).