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

C20H26N2O6S — CID 29133288

IUPAC7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCS(=O)(=O)N1CCN(C[C@H](O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C20H26N2O6S/c1-29(25,26)22-9-7-21(8-10-22)12-14(23)13-27-15-5-6-17-16-3-2-4-18(16)20(24)28-19(17)11-15/h5-6,11,14,23H,2-4,7-10,12-13H2,1H3/t14-/m0/s1
InChIKeyKUGQMXMMPGHDEG-AWEZNQCLSA-N
MW422.50 g/mol
LogP0.60
Rot. Bonds6

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

7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 29133288) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID29133288
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCS(=O)(=O)N1CCN(C[C@H](O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C20H26N2O6S/c1-29(25,26)22-9-7-21(8-10-22)12-14(23)13-27-15-5-6-17-16-3-2-4-18(16)20(24)28-19(17)11-15/h5-6,11,14,23H,2-4,7-10,12-13H2,1H3/t14-/m0/s1
InChIKeyKUGQMXMMPGHDEG-AWEZNQCLSA-N
XLogP0.60
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335954
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
CID 6991924
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 7353270
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 29133288) is 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CS(=O)(=O)N1CCN(C[C@H](O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is KUGQMXMMPGHDEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-29(25,26)22-9-7-21(8-10-22)12-14(23)13-27-15-5-6-17-16-3-2-4-18(16)20(24)28-19(17)11-15/h5-6,11,14,23H,2-4,7-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 422.50 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 29133288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).