1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride

C34H36BrClN2O2 — CID 158941293

IUPAC1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride
SMILESBrC1Cc2cccc3cccc1c23.Cl.O=C1CCN(C2Cc3cccc4cccc2c34)CC1.O=C1CCNCC1
InChIInChI=1S/C17H17NO.C12H9Br.C5H9NO.ClH/c19-14-7-9-18(10-8-14)16-11-13-5-1-3-12-4-2-6-15(16)17(12)13;13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9;7-5-1-3-6-4-2-5;/h1-6,16H,7-11H2;1-6,11H,7H2;6H,1-4H2;1H
InChIKeyNVYXIAKXUQADQW-UHFFFAOYSA-N
MW620.03 g/mol
LogP7.29
Rot. Bonds1

About 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride

1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride (PubChem CID 158941293) has the molecular formula C34H36BrClN2O2 and a molecular weight of 620.03 g/mol. Its IUPAC name is 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride
PubChem CID158941293
Molecular FormulaC34H36BrClN2O2
Molecular Weight620.03 g/mol
Exact Mass618.16
IUPAC Name1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride
SMILESBrC1Cc2cccc3cccc1c23.Cl.O=C1CCN(C2Cc3cccc4cccc2c34)CC1.O=C1CCNCC1
InChIInChI=1S/C17H17NO.C12H9Br.C5H9NO.ClH/c19-14-7-9-18(10-8-14)16-11-13-5-1-3-12-4-2-6-15(16)17(12)13;13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9;7-5-1-3-6-4-2-5;/h1-6,16H,7-11H2;1-6,11H,7H2;6H,1-4H2;1H
InChIKeyNVYXIAKXUQADQW-UHFFFAOYSA-N
XLogP7.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride?
The IUPAC name of 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride (CID 158941293) is 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride.
What is the SMILES notation for 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride?
The canonical SMILES for 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride is BrC1Cc2cccc3cccc1c23.Cl.O=C1CCN(C2Cc3cccc4cccc2c34)CC1.O=C1CCNCC1.
What is the InChIKey of 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride?
The InChIKey is NVYXIAKXUQADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.C12H9Br.C5H9NO.ClH/c19-14-7-9-18(10-8-14)16-11-13-5-1-3-12-4-2-6-15(16)17(12)13;13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9;7-5-1-3-6-4-2-5;/h1-6,16H,7-11H2;1-6,11H,7H2;6H,1-4H2;1H.
What are the key properties of 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride?
1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride has a molecular weight of 620.03 g/mol, XLogP of 7.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2-dihydroacenaphthylene;1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-one;piperidin-4-one;hydrochloride is sourced from PubChem (CID 158941293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).