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

C22H28N2O2 — CID 97419069

IUPAC(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cccc(CN2CCC3(CC2)C[C@H](OCc2ccncc2)CO3)c1
InChIInChI=1S/C22H28N2O2/c1-18-3-2-4-20(13-18)15-24-11-7-22(8-12-24)14-21(17-26-22)25-16-19-5-9-23-10-6-19/h2-6,9-10,13,21H,7-8,11-12,14-17H2,1H3/t21-/m0/s1
InChIKeyLPGJWJOLTQBSJP-NRFANRHFSA-N
MW352.48 g/mol
LogP3.73
Rot. Bonds5

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

(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97419069) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97419069
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cccc(CN2CCC3(CC2)C[C@H](OCc2ccncc2)CO3)c1
InChIInChI=1S/C22H28N2O2/c1-18-3-2-4-20(13-18)15-24-11-7-22(8-12-24)14-21(17-26-22)25-16-19-5-9-23-10-6-19/h2-6,9-10,13,21H,7-8,11-12,14-17H2,1H3/t21-/m0/s1
InChIKeyLPGJWJOLTQBSJP-NRFANRHFSA-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

Analyze (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131639785
(3S)-8-(furan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419037
(3R)-8-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418992
(3R)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419078
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
(3R)-8-(cyclobutylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419083
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474987
(3S)-8-[(5-methylfuran-2-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 97371216
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-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97371236
(3S)-3-(pyridin-3-ylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97394954
8-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 134074924

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (CID 97419069) is (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is Cc1cccc(CN2CCC3(CC2)C[C@H](OCc2ccncc2)CO3)c1.
What is the InChIKey of (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is LPGJWJOLTQBSJP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-18-3-2-4-20(13-18)15-24-11-7-22(8-12-24)14-21(17-26-22)25-16-19-5-9-23-10-6-19/h2-6,9-10,13,21H,7-8,11-12,14-17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
(3S)-8-[(3-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 (3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).