ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one

C71H83N9O12 — CID 159382576

IUPACethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one
SMILESCCC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(=O)CC.Cc1cn[nH]c1-c1cc2ccc(N3CCCCC3)cc2oc1=O.Cc1cn[nH]c1-c1cc2ccc(N3CCNCC3)cc2oc1=O.O=Cc1ccc(N2CCCCC2)cc1O
InChIInChI=1S/C18H19N3O2.C17H18N4O2.C17H19NO3.C12H15NO2.C7H12O3/c1-12-11-19-20-17(12)15-9-13-5-6-14(10-16(13)23-18(15)22)21-7-3-2-4-8-21;1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21;1-2-15(19)14-10-12-6-7-13(11-16(12)21-17(14)20)18-8-4-3-5-9-18;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-6(8)5-7(9)10-4-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20);2-3,8-10,18H,4-7H2,1H3,(H,19,20);6-7,10-11H,2-5,8-9H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-5H2,1-2H3
InChIKeyLLCHEZJAGPOPFL-UHFFFAOYSA-N
MW1254.50 g/mol
LogP11.87
Rot. Bonds13

About ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one

ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one (PubChem CID 159382576) has the molecular formula C71H83N9O12 and a molecular weight of 1254.50 g/mol. Its IUPAC name is ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one.

Molecular Properties

Compound Nameethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one
PubChem CID159382576
Molecular FormulaC71H83N9O12
Molecular Weight1254.50 g/mol
Exact Mass1253.62
IUPAC Nameethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one
SMILESCCC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(=O)CC.Cc1cn[nH]c1-c1cc2ccc(N3CCCCC3)cc2oc1=O.Cc1cn[nH]c1-c1cc2ccc(N3CCNCC3)cc2oc1=O.O=Cc1ccc(N2CCCCC2)cc1O
InChIInChI=1S/C18H19N3O2.C17H18N4O2.C17H19NO3.C12H15NO2.C7H12O3/c1-12-11-19-20-17(12)15-9-13-5-6-14(10-16(13)23-18(15)22)21-7-3-2-4-8-21;1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21;1-2-15(19)14-10-12-6-7-13(11-16(12)21-17(14)20)18-8-4-3-5-9-18;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-6(8)5-7(9)10-4-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20);2-3,8-10,18H,4-7H2,1H3,(H,19,20);6-7,10-11H,2-5,8-9H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-5H2,1-2H3
InChIKeyLLCHEZJAGPOPFL-UHFFFAOYSA-N
XLogP11.87
TPSA270.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.50
LogP ≤ 511.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(1-methylpyrazol-3-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-oxo-3-(1H-pyrazol-5-yl)chromen-7-yl]piperazine-1-carboxylate;3-(1-methylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;2,2,2-trifluoroacetaldehyde
CID 157979858
7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
CID 160888710
3-acetyl-7-piperidin-1-ylchromen-2-one;ethane;ethyl 3-oxobutanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
CID 160960782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one?
The IUPAC name of ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one (CID 159382576) is ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one.
What is the SMILES notation for ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one?
The canonical SMILES for ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one is CCC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(=O)CC.Cc1cn[nH]c1-c1cc2ccc(N3CCCCC3)cc2oc1=O.Cc1cn[nH]c1-c1cc2ccc(N3CCNCC3)cc2oc1=O.O=Cc1ccc(N2CCCCC2)cc1O.
What is the InChIKey of ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one?
The InChIKey is LLCHEZJAGPOPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C17H18N4O2.C17H19NO3.C12H15NO2.C7H12O3/c1-12-11-19-20-17(12)15-9-13-5-6-14(10-16(13)23-18(15)22)21-7-3-2-4-8-21;1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21;1-2-15(19)14-10-12-6-7-13(11-16(12)21-17(14)20)18-8-4-3-5-9-18;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-6(8)5-7(9)10-4-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20);2-3,8-10,18H,4-7H2,1H3,(H,19,20);6-7,10-11H,2-5,8-9H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-5H2,1-2H3.
What are the key properties of ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one?
ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one has a molecular weight of 1254.50 g/mol, XLogP of 11.87, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one is sourced from PubChem (CID 159382576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).