7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride

C14H19ClN2O — CID 119580377

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2Cc3ccccc32)CCN1.Cl
InChIInChI=1S/C14H18N2O.ClH/c1-10-9-16(7-6-15-10)14(17)13-8-11-4-2-3-5-12(11)13;/h2-5,10,13,15H,6-9H2,1H3;1H
InChIKeyQIUNLOXDZBIAOZ-UHFFFAOYSA-N
MW266.77 g/mol
LogP1.57
Rot. Bonds1

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119580377) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119580377
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2Cc3ccccc32)CCN1.Cl
InChIInChI=1S/C14H18N2O.ClH/c1-10-9-16(7-6-15-10)14(17)13-8-11-4-2-3-5-12(11)13;/h2-5,10,13,15H,6-9H2,1H3;1H
InChIKeyQIUNLOXDZBIAOZ-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124512887
[(3R)-3-methylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126386
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66396346
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,6-dimethylpiperazin-1-yl)methanone
CID 66396149
[(1R,2R)-2-(2-methylphenyl)cyclopropyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124697762
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholine-2-carboxylic acid
CID 66394346
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[3-methyl-4-(propylamino)piperidin-1-yl]methanone
CID 114498711
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262533
[2-(2,3-dichlorophenyl)cyclopropyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576628

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119580377) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)C2Cc3ccccc32)CCN1.Cl.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is QIUNLOXDZBIAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.ClH/c1-10-9-16(7-6-15-10)14(17)13-8-11-4-2-3-5-12(11)13;/h2-5,10,13,15H,6-9H2,1H3;1H.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 266.77 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119580377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).