1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one

C46H60BrN5O9 — CID 157247318

IUPAC1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one
SMILESCC(=O)Cc1cccc(Br)c1.CC(=O)Cc1cccc(N2CCC(=O)CC2)c1.CC(=O)Cc1cccc(N2CCC3(CC2)NC(=O)NC3=O)c1.CCOO.O=C1CCNCC1
InChIInChI=1S/C16H19N3O3.C14H17NO2.C9H9BrO.C5H9NO.C2H6O2/c1-11(20)9-12-3-2-4-13(10-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16;1-11(16)9-12-3-2-4-13(10-12)15-7-5-14(17)6-8-15;1-7(11)5-8-3-2-4-9(10)6-8;7-5-1-3-6-4-2-5;1-2-4-3/h2-4,10H,5-9H2,1H3,(H2,17,18,21,22);2-4,10H,5-9H2,1H3;2-4,6H,5H2,1H3;6H,1-4H2;3H,2H2,1H3
InChIKeyAVXWPKJFKQXIGS-UHFFFAOYSA-N
MW906.92 g/mol
LogP6.00
Rot. Bonds9

About 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one

1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one (PubChem CID 157247318) has the molecular formula C46H60BrN5O9 and a molecular weight of 906.92 g/mol. Its IUPAC name is 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one
PubChem CID157247318
Molecular FormulaC46H60BrN5O9
Molecular Weight906.92 g/mol
Exact Mass905.36
IUPAC Name1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one
SMILESCC(=O)Cc1cccc(Br)c1.CC(=O)Cc1cccc(N2CCC(=O)CC2)c1.CC(=O)Cc1cccc(N2CCC3(CC2)NC(=O)NC3=O)c1.CCOO.O=C1CCNCC1
InChIInChI=1S/C16H19N3O3.C14H17NO2.C9H9BrO.C5H9NO.C2H6O2/c1-11(20)9-12-3-2-4-13(10-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16;1-11(16)9-12-3-2-4-13(10-12)15-7-5-14(17)6-8-15;1-7(11)5-8-3-2-4-9(10)6-8;7-5-1-3-6-4-2-5;1-2-4-3/h2-4,10H,5-9H2,1H3,(H2,17,18,21,22);2-4,10H,5-9H2,1H3;2-4,6H,5H2,1H3;6H,1-4H2;3H,2H2,1H3
InChIKeyAVXWPKJFKQXIGS-UHFFFAOYSA-N
XLogP6.00
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.92
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one?
The IUPAC name of 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one (CID 157247318) is 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one?
The canonical SMILES for 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one is CC(=O)Cc1cccc(Br)c1.CC(=O)Cc1cccc(N2CCC(=O)CC2)c1.CC(=O)Cc1cccc(N2CCC3(CC2)NC(=O)NC3=O)c1.CCOO.O=C1CCNCC1.
What is the InChIKey of 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one?
The InChIKey is AVXWPKJFKQXIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.C14H17NO2.C9H9BrO.C5H9NO.C2H6O2/c1-11(20)9-12-3-2-4-13(10-12)19-7-5-16(6-8-19)14(21)17-15(22)18-16;1-11(16)9-12-3-2-4-13(10-12)15-7-5-14(17)6-8-15;1-7(11)5-8-3-2-4-9(10)6-8;7-5-1-3-6-4-2-5;1-2-4-3/h2-4,10H,5-9H2,1H3,(H2,17,18,21,22);2-4,10H,5-9H2,1H3;2-4,6H,5H2,1H3;6H,1-4H2;3H,2H2,1H3.
What are the key properties of 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one?
1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one has a molecular weight of 906.92 g/mol, XLogP of 6.00, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)propan-2-one;hydroperoxyethane;1-[3-(2-oxopropyl)phenyl]piperidin-4-one;8-[3-(2-oxopropyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;piperidin-4-one is sourced from PubChem (CID 157247318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).