(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C22H32N2O4 — CID 131679456

IUPAC(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(O)c(C(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)c1
InChIInChI=1S/C22H32N2O4/c1-16-4-5-20(26)19(11-16)21(27)23-9-6-22(7-10-23)12-18(28-15-22)13-24-8-2-3-17(24)14-25/h4-5,11,17-18,25-26H,2-3,6-10,12-15H2,1H3/t17-,18?/m0/s1
InChIKeyDVKMXFIZTQJWAG-ZENAZSQFSA-N
MW388.51 g/mol
LogP2.17
Rot. Bonds4

About (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 131679456) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID131679456
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(O)c(C(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)c1
InChIInChI=1S/C22H32N2O4/c1-16-4-5-20(26)19(11-16)21(27)23-9-6-22(7-10-23)12-18(28-15-22)13-24-8-2-3-17(24)14-25/h4-5,11,17-18,25-26H,2-3,6-10,12-15H2,1H3/t17-,18?/m0/s1
InChIKeyDVKMXFIZTQJWAG-ZENAZSQFSA-N
XLogP2.17
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
CID 131678605
[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155868036
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
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 131679456) is (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1ccc(O)c(C(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)c1.
What is the InChIKey of (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is DVKMXFIZTQJWAG-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-16-4-5-20(26)19(11-16)21(27)23-9-6-22(7-10-23)12-18(28-15-22)13-24-8-2-3-17(24)14-25/h4-5,11,17-18,25-26H,2-3,6-10,12-15H2,1H3/t17-,18?/m0/s1.
What are the key properties of (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 388.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 131679456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).