[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

C23H27NO6 — CID 7983177

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C1
InChIInChI=1S/C23H27NO6/c1-14-8-15(2)11-24(10-14)21(25)12-29-22(26)13-28-16-6-7-18-17-4-3-5-19(17)23(27)30-20(18)9-16/h6-7,9,14-15H,3-5,8,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPXRRTQWLVOAKIF-HUUCEWRRSA-N
MW413.47 g/mol
LogP2.71
Rot. Bonds5

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 7983177) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID7983177
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C1
InChIInChI=1S/C23H27NO6/c1-14-8-15(2)11-24(10-14)21(25)12-29-22(26)13-28-16-6-7-18-17-4-3-5-19(17)23(27)30-20(18)9-16/h6-7,9,14-15H,3-5,8,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPXRRTQWLVOAKIF-HUUCEWRRSA-N
XLogP2.71
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983175
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 17465422
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983179
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875641
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983182
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 7839656
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 7983177) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The InChIKey is PXRRTQWLVOAKIF-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H27NO6/c1-14-8-15(2)11-24(10-14)21(25)12-29-22(26)13-28-16-6-7-18-17-4-3-5-19(17)23(27)30-20(18)9-16/h6-7,9,14-15H,3-5,8,10-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 413.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 7983177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).