7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one

C20H27NO4 — CID 42335950

IUPAC7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1C[C@@H](O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H27NO4/c1-3-15-6-4-5-9-21(15)12-16(22)13-24-17-7-8-18-14(2)10-20(23)25-19(18)11-17/h7-8,10-11,15-16,22H,3-6,9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyVWTJHCNAEQPSPB-JKSUJKDBSA-N
MW345.44 g/mol
LogP3.11
Rot. Bonds6

About 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one

7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one (PubChem CID 42335950) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
PubChem CID42335950
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1C[C@@H](O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H27NO4/c1-3-15-6-4-5-9-21(15)12-16(22)13-24-17-7-8-18-14(2)10-20(23)25-19(18)11-17/h7-8,10-11,15-16,22H,3-6,9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyVWTJHCNAEQPSPB-JKSUJKDBSA-N
XLogP3.11
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335954
7-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335952
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 110877404
7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
CID 7421263

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one (CID 42335950) is 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one is CC[C@H]1CCCCN1C[C@@H](O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The InChIKey is VWTJHCNAEQPSPB-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-15-6-4-5-9-21(15)12-16(22)13-24-17-7-8-18-14(2)10-20(23)25-19(18)11-17/h7-8,10-11,15-16,22H,3-6,9,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one has a molecular weight of 345.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one is sourced from PubChem (CID 42335950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).