8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

C22H28N2O2 — CID 131639785

IUPAC8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccccc1CN1CCC2(CC1)CC(OCc1ccncc1)CO2
InChIInChI=1S/C22H28N2O2/c1-18-4-2-3-5-20(18)15-24-12-8-22(9-13-24)14-21(17-26-22)25-16-19-6-10-23-11-7-19/h2-7,10-11,21H,8-9,12-17H2,1H3
InChIKeyYKIMZVHTHBSKLT-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.73
Rot. Bonds5

About 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 131639785) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
PubChem CID131639785
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccccc1CN1CCC2(CC1)CC(OCc1ccncc1)CO2
InChIInChI=1S/C22H28N2O2/c1-18-4-2-3-5-20(18)15-24-12-8-22(9-13-24)14-21(17-26-22)25-16-19-6-10-23-11-7-19/h2-7,10-11,21H,8-9,12-17H2,1H3
InChIKeyYKIMZVHTHBSKLT-UHFFFAOYSA-N
XLogP3.73
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419069
(3S)-3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418757
(3S)-8-(furan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419037
(3R)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419078
(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418922
(3R)-8-(cyclobutylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419083
8-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 134074924
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474987
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
8-[(5-methylfuran-2-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 131659789
(3S)-8-[(5-methylfuran-2-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 97371216
(3S)-8-[(5-methylfuran-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97371236

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (CID 131639785) is 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is Cc1ccccc1CN1CCC2(CC1)CC(OCc1ccncc1)CO2.
What is the InChIKey of 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is YKIMZVHTHBSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-18-4-2-3-5-20(18)15-24-12-8-22(9-13-24)14-21(17-26-22)25-16-19-6-10-23-11-7-19/h2-7,10-11,21H,8-9,12-17H2,1H3.
What are the key properties of 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 352.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 131639785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).