(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C16H26BrN2O2+ — CID 7124022

IUPAC(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESC[NH+]1CCN(C(=O)[C@]23CC[C@](C)(C(=O)[C@H]2Br)C3(C)C)CC1
InChIInChI=1S/C16H25BrN2O2/c1-14(2)15(3)5-6-16(14,11(17)12(15)20)13(21)19-9-7-18(4)8-10-19/h11H,5-10H2,1-4H3/p+1/t11-,15-,16+/m1/s1
InChIKeyMYLKLBIVJDZYHM-LYRGGWFBSA-O
MW358.30 g/mol
LogP0.50
Rot. Bonds1

About (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 7124022) has the molecular formula C16H26BrN2O2+ and a molecular weight of 358.30 g/mol. Its IUPAC name is (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID7124022
Molecular FormulaC16H26BrN2O2+
Molecular Weight358.30 g/mol
Exact Mass357.12
IUPAC Name(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESC[NH+]1CCN(C(=O)[C@]23CC[C@](C)(C(=O)[C@H]2Br)C3(C)C)CC1
InChIInChI=1S/C16H25BrN2O2/c1-14(2)15(3)5-6-16(14,11(17)12(15)20)13(21)19-9-7-18(4)8-10-19/h11H,5-10H2,1-4H3/p+1/t11-,15-,16+/m1/s1
InChIKeyMYLKLBIVJDZYHM-LYRGGWFBSA-O
XLogP0.50
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98908328
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98146042
(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861696
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-piperidin-1-ium-1-ylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 7124027
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 6576836
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 7124022) is (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one is C[NH+]1CCN(C(=O)[C@]23CC[C@](C)(C(=O)[C@H]2Br)C3(C)C)CC1.
What is the InChIKey of (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is MYLKLBIVJDZYHM-LYRGGWFBSA-O. The full InChI is InChI=1S/C16H25BrN2O2/c1-14(2)15(3)5-6-16(14,11(17)12(15)20)13(21)19-9-7-18(4)8-10-19/h11H,5-10H2,1-4H3/p+1/t11-,15-,16+/m1/s1.
What are the key properties of (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 358.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7124022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).