[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

C22H32N2O3 — CID 131678797

IUPAC[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(CN2CCC(O)CC2)C3)c1
InChIInChI=1S/C22H32N2O3/c1-17-3-2-4-18(13-17)21(26)24-11-7-22(8-12-24)14-20(27-16-22)15-23-9-5-19(25)6-10-23/h2-4,13,19-20,25H,5-12,14-16H2,1H3
InChIKeyXNVZQCCNBSSHGR-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.46
Rot. Bonds3

About [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (PubChem CID 131678797) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
PubChem CID131678797
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(CN2CCC(O)CC2)C3)c1
InChIInChI=1S/C22H32N2O3/c1-17-3-2-4-18(13-17)21(26)24-11-7-22(8-12-24)14-20(27-16-22)15-23-9-5-19(25)6-10-23/h2-4,13,19-20,25H,5-12,14-16H2,1H3
InChIKeyXNVZQCCNBSSHGR-UHFFFAOYSA-N
XLogP2.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155867965
methyl 1-[[8-(3-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 155867082
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 131678653
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867720
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125009214
(3-methylphenyl)-[(4R)-1-[[(2R)-oxolan-2-yl]methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone
CID 124819663
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
CID 131678801
1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
CID 131678862
[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(dimethylamino)phenyl]methanone
CID 131640802

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (CID 131678797) is [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3(CC2)COC(CN2CCC(O)CC2)C3)c1.
What is the InChIKey of [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The InChIKey is XNVZQCCNBSSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17-3-2-4-18(13-17)21(26)24-11-7-22(8-12-24)14-20(27-16-22)15-23-9-5-19(25)6-10-23/h2-4,13,19-20,25H,5-12,14-16H2,1H3.
What are the key properties of [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone has a molecular weight of 372.51 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 131678797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).