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

C71H82F3N9O13 — CID 160960782

IUPAC3-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
SMILESCC.CC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(C)=O.O=CC(F)(F)F.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1
InChIInChI=1S/C17H17N3O2.C16H16N4O2.C16H17NO3.C12H15NO2.C6H10O3.C2HF3O.C2H6/c21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20;1-11(18)14-9-12-5-6-13(10-15(12)20-16(14)19)17-7-3-2-4-8-17;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-9-6(8)4-5(2)7;3-2(4,5)1-6;1-2/h4-7,10-11H,1-3,8-9H2,(H,18,19);1-4,9-10,17H,5-8H2,(H,18,19);5-6,9-10H,2-4,7-8H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-4H2,1-2H3;1H;1-2H3
InChIKeySWZDATAKVXLYND-UHFFFAOYSA-N
MW1326.48 g/mol
LogP12.25
Rot. Bonds11

About 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

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 (PubChem CID 160960782) has the molecular formula C71H82F3N9O13 and a molecular weight of 1326.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160960782
Molecular FormulaC71H82F3N9O13
Molecular Weight1326.48 g/mol
Exact Mass1325.60
IUPAC Name3-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
SMILESCC.CC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(C)=O.O=CC(F)(F)F.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1
InChIInChI=1S/C17H17N3O2.C16H16N4O2.C16H17NO3.C12H15NO2.C6H10O3.C2HF3O.C2H6/c21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20;1-11(18)14-9-12-5-6-13(10-15(12)20-16(14)19)17-7-3-2-4-8-17;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-9-6(8)4-5(2)7;3-2(4,5)1-6;1-2/h4-7,10-11H,1-3,8-9H2,(H,18,19);1-4,9-10,17H,5-8H2,(H,18,19);5-6,9-10H,2-4,7-8H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-4H2,1-2H3;1H;1-2H3
InChIKeySWZDATAKVXLYND-UHFFFAOYSA-N
XLogP12.25
TPSA287.79 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.48
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 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 with MolForge

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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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(=O)c1cc2ccc(N3CCCCC3)cc2oc1=O.CCOC(=O)CC(C)=O.O=CC(F)(F)F.O=Cc1ccc(N2CCCCC2)cc1O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is SWZDATAKVXLYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C16H16N4O2.C16H17NO3.C12H15NO2.C6H10O3.C2HF3O.C2H6/c21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;21-16-13(14-3-4-18-19-14)9-11-1-2-12(10-15(11)22-16)20-7-5-17-6-8-20;1-11(18)14-9-12-5-6-13(10-15(12)20-16(14)19)17-7-3-2-4-8-17;14-9-10-4-5-11(8-12(10)15)13-6-2-1-3-7-13;1-3-9-6(8)4-5(2)7;3-2(4,5)1-6;1-2/h4-7,10-11H,1-3,8-9H2,(H,18,19);1-4,9-10,17H,5-8H2,(H,18,19);5-6,9-10H,2-4,7-8H2,1H3;4-5,8-9,15H,1-3,6-7H2;3-4H2,1-2H3;1H;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1326.48 g/mol, XLogP of 12.25, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160960782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).