(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide

C30H45BrN2O2 — CID 5386918

IUPAC(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide
SMILESBr.CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1
InChIInChI=1S/C30H44N2O2.BrH/c1-29(2,23-31-19-7-5-8-20-31)27(33)17-15-25-11-13-26(14-12-25)16-18-28(34)30(3,4)24-32-21-9-6-10-22-32;/h11-18H,5-10,19-24H2,1-4H3;1H/b17-15+,18-16+;
InChIKeyCBFUQBRXHGADNJ-UZQGXGHZSA-N
MW545.61 g/mol
LogP6.45
Rot. Bonds10

About (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide

(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide (PubChem CID 5386918) has the molecular formula C30H45BrN2O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide
PubChem CID5386918
Molecular FormulaC30H45BrN2O2
Molecular Weight545.61 g/mol
Exact Mass544.27
IUPAC Name(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide
SMILESBr.CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1
InChIInChI=1S/C30H44N2O2.BrH/c1-29(2,23-31-19-7-5-8-20-31)27(33)17-15-25-11-13-26(14-12-25)16-18-28(34)30(3,4)24-32-21-9-6-10-22-32;/h11-18H,5-10,19-24H2,1-4H3;1H/b17-15+,18-16+;
InChIKeyCBFUQBRXHGADNJ-UZQGXGHZSA-N
XLogP6.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide (CID 5386918) is (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide is Br.CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1.
What is the InChIKey of (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide?
The InChIKey is CBFUQBRXHGADNJ-UZQGXGHZSA-N. The full InChI is InChI=1S/C30H44N2O2.BrH/c1-29(2,23-31-19-7-5-8-20-31)27(33)17-15-25-11-13-26(14-12-25)16-18-28(34)30(3,4)24-32-21-9-6-10-22-32;/h11-18H,5-10,19-24H2,1-4H3;1H/b17-15+,18-16+;.
What are the key properties of (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide?
(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide has a molecular weight of 545.61 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide is sourced from PubChem (CID 5386918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).