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

C24H36N2O3 — CID 131678719

IUPAC[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(CN(C)C2CCC(O)CC2)C3)c1
InChIInChI=1S/C24H36N2O3/c1-18-4-3-5-19(14-18)23(28)26-12-10-24(11-13-26)15-22(29-17-24)16-25(2)20-6-8-21(27)9-7-20/h3-5,14,20-22,27H,6-13,15-17H2,1-2H3
InChIKeyHPSXRLFNQLBPJF-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.24
Rot. Bonds4

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

[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (PubChem CID 131678719) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
PubChem CID131678719
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(CN(C)C2CCC(O)CC2)C3)c1
InChIInChI=1S/C24H36N2O3/c1-18-4-3-5-19(14-18)23(28)26-12-10-24(11-13-26)15-22(29-17-24)16-25(2)20-6-8-21(27)9-7-20/h3-5,14,20-22,27H,6-13,15-17H2,1-2H3
InChIKeyHPSXRLFNQLBPJF-UHFFFAOYSA-N
XLogP3.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.24
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]-phenylmethanone
CID 131678653
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131678760
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
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-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(dimethylamino)phenyl]methanone
CID 131640802
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125009214
(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110142940
(3-methylphenyl)-[(4R)-1-[[(2R)-oxolan-2-yl]methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone
CID 124819663
[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
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylphenyl)methanone
CID 91918024
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110632671

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (CID 131678719) is [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3(CC2)COC(CN(C)C2CCC(O)CC2)C3)c1.
What is the InChIKey of [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The InChIKey is HPSXRLFNQLBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-18-4-3-5-19(14-18)23(28)26-12-10-24(11-13-26)15-22(29-17-24)16-25(2)20-6-8-21(27)9-7-20/h3-5,14,20-22,27H,6-13,15-17H2,1-2H3.
What are the key properties of [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone has a molecular weight of 400.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 131678719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).