7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C21H27NO4 — CID 42335954

IUPAC7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC[C@H]1CCCCN1C[C@@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C21H27NO4/c1-14-5-2-3-10-22(14)12-15(23)13-25-16-8-9-18-17-6-4-7-19(17)21(24)26-20(18)11-16/h8-9,11,14-15,23H,2-7,10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyBBTCNFOABOBVLM-LSDHHAIUSA-N
MW357.45 g/mol
LogP2.90
Rot. Bonds5

About 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 42335954) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID42335954
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESC[C@H]1CCCCN1C[C@@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C21H27NO4/c1-14-5-2-3-10-22(14)12-15(23)13-25-16-8-9-18-17-6-4-7-19(17)21(24)26-20(18)11-16/h8-9,11,14-15,23H,2-7,10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyBBTCNFOABOBVLM-LSDHHAIUSA-N
XLogP2.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.90
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-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335952
7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 29133288
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798587
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
CID 6991924
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 42335954) is 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is C[C@H]1CCCCN1C[C@@H](O)COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is BBTCNFOABOBVLM-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-5-2-3-10-22(14)12-15(23)13-25-16-8-9-18-17-6-4-7-19(17)21(24)26-20(18)11-16/h8-9,11,14-15,23H,2-7,10,12-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 42335954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).