1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride

C16H25ClN2O3 — CID 44668130

IUPAC1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
SMILESCN1CCN(C(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)CC1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-14(2)15(3)5-6-16(14,12(20)11(15)19)13(21)18-9-7-17(4)8-10-18;/h5-10H2,1-4H3;1H
InChIKeyPUMIDAMXWWHWDT-UHFFFAOYSA-N
MW328.84 g/mol
LogP1.15
Rot. Bonds1

About 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride

1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride (PubChem CID 44668130) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride.

Molecular Properties

Compound Name1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
PubChem CID44668130
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
SMILESCN1CCN(C(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)CC1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-14(2)15(3)5-6-16(14,12(20)11(15)19)13(21)18-9-7-17(4)8-10-18;/h5-10H2,1-4H3;1H
InChIKeyPUMIDAMXWWHWDT-UHFFFAOYSA-N
XLogP1.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 663239
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2-(piperidin-1-yl)ethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 2941915
1,7,7-Trimethyl-4-[(2-methylpiperidin-1-yl)carbonyl]bicyclo[2.2.1]heptan-2-one
CID 2921296
1,7,7-Trimethyl-4-[(3-methylpiperidin-1-yl)carbonyl]bicyclo[2.2.1]heptan-2-one
CID 2921570
4-(4-Ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2898030
1,7,7-Trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 2897994
1,7,7-trimethyl-N,N-bis(2-methylpropyl)-2-oxo-4-bicyclo[2.2.1]heptanecarboxamide
CID 2927570
(1S,4S)-1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 2898016
4,4'-(Piperazine-1,4-diyldicarbonyl)bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 3159341
N,N-diethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 3256727
N,4,7,7-tetramethyl-N-(1-methylpiperidin-4-yl)-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 16420948
1,7,7-Trimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]heptane-2,3-dione
CID 17585739

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride?
The IUPAC name of 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride (CID 44668130) is 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride.
What is the SMILES notation for 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride?
The canonical SMILES for 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride is CN1CCN(C(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)CC1.Cl.
What is the InChIKey of 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride?
The InChIKey is PUMIDAMXWWHWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-14(2)15(3)5-6-16(14,12(20)11(15)19)13(21)18-9-7-17(4)8-10-18;/h5-10H2,1-4H3;1H.
What are the key properties of 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride?
1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride is sourced from PubChem (CID 44668130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).